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MB 0223

CAT: 0926-XPD73289-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-XPD73289-02Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2247732-89-2
Smiles
CC1=CN (C (=C1) C (=O) NC2=CC=C (C=C2) C3=CN=CC=C3) CC4=CSC (=N4) N5CCCCC5
Molecular Formula
C26H27N5OS
Molecular Weight
457.6 g/mol
Controlled
No

Chemical Information

4-Methyl-1-((2-(piperidin-1-yl)thiazol-4-yl)methyl)-N-(4-(pyridin-3-yl)phenyl)-1H-pyrrole-2-carboxamide
CAS Number2247732-89-2
PubChem CID135368613
IUPAC Name4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]-N-(4-pyridin-3-ylphenyl)pyrrole-2-carboxamide
Molecular FormulaC26H27N5OS
Molecular Weight457.6
XLogP4.7
Topological Polar Surface Area91.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity636
SMILES
CC1=CN(C(=C1)C(=O)NC2=CC=C(C=C2)C3=CN=CC=C3)CC4=CSC(=N4)N5CCCCC5
InChI
InChI=1S/C26H27N5OS/c1-19-14-24(25(32)28-22-9-7-20(8-10-22)21-6-5-11-27-15-21)31(16-19)17-23-18-33-26(29-23)30-12-3-2-4-13-30/h5-11,14-16,18H,2-4,12-13,17H2,1H3,(H,28,32)
InChIKey
SWLKFZCOJAYAMJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyl-1-((2-(piperidin-1-yl)thiazol-4-yl)methyl)-N-(4-(pyridin-3-yl)phenyl)-1H-pyrrole-2-carboxamide
CAS: 2247732-89-2
CID: 135368613
Formula: C26H27N5OS
MW: 457.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.6
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass457.19363168
Monoisotopic Mass457.19363168
Topological Polar Surface Area91.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity636
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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