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TAS 205

CAT: 0926-JNC16052-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-JNC16052-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1584160-52-0
Smiles
CC (C) (C) OC (=O) N1CCCCC1CSCCN
Molecular Formula
C27H38N6O5
Molecular Weight
526.60 g/mol
Controlled
No

Chemical Information

4-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-N-[4-[4-(4-morpholinylcarbonyl)-1-piperidinyl]phenyl]-1-piperazinecarboxamide, monohydrate
CAS Number1584160-52-0
PubChem CID156588931
IUPAC Name4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]phenyl]piperazine-1-carboxamide;hydrate
Molecular FormulaC27H38N6O5
Molecular Weight526.6
Topological Polar Surface Area91.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity797
SMILES
CN1C=CC=C1C(=O)N2CCN(CC2)C(=O)NC3=CC=C(C=C3)N4CCC(CC4)C(=O)N5CCOCC5.O
InChI
InChI=1S/C27H36N6O4.H2O/c1-29-10-2-3-24(29)26(35)31-13-15-33(16-14-31)27(36)28-22-4-6-23(7-5-22)30-11-8-21(9-12-30)25(34)32-17-19-37-20-18-32;/h2-7,10,21H,8-9,11-20H2,1H3,(H,28,36);1H2
InChIKey
NFXCKTKGAJDCBA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-N-[4-[4-(4-morpholinylcarbonyl)-1-piperidinyl]phenyl]-1-piperazinecarboxamide, monohydrate
CAS: 1584160-52-0
CID: 156588931
Formula: C27H38N6O5
MW: 526.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight526.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass526.29036833
Monoisotopic Mass526.29036833
Topological Polar Surface Area91.4 Ų
Heavy Atom Count38
Formal Charge0
Complexity797
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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