MAC-545496

CAT: 0926-NIB81096-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-NIB81096-01Size:25 mg

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CAS Number

838810-96-1

Smiles

C1CCN (CC1) C2=C (C=C (C=C2) C (=O) NC (=S) NC3=NC=C (C=C3) Cl) [N+] (=O) [O-]

Molecular Formula

C18H18ClN5O3S

Molecular Weight

419.89 g/mol

Controlled

Chemical Information

N-((5-Chloropyridin-2-yl)carbamothioyl)-3-nitro-4-(piperidin-1-yl)benzamide

CAS Number	838810-96-1
PubChem CID	2983566
IUPAC Name	N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
Molecular Formula	C18H18ClN5O3S
Molecular Weight	419.9
XLogP	4.2
Topological Polar Surface Area	135
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	28
Formal Charge	0
Complexity	584

SMILES

C1CCN(CC1)C2=C(C=C(C=C2)C(=O)NC(=S)NC3=NC=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C18H18ClN5O3S/c19-13-5-7-16(20-11-13)21-18(28)22-17(25)12-4-6-14(15(10-12)24(26)27)23-8-2-1-3-9-23/h4-7,10-11H,1-3,8-9H2,(H2,20,21,22,25,28)

InChIKey

AFOKREIUUQFDNW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 838810-96-1

CID: 2983566

Formula: C18H18ClN5O3S

MW: 419.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	419.9
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	419.0818883
Monoisotopic Mass	419.0818883
Topological Polar Surface Area	135 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	584
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
XND98171	Mac glucuronide linker-1
EJA97757-01	MAC glucuronide linker-2
WPD38069-01	Mac glucuronide phenol-linked sn-38
61R-1397	Mac3 antibody (PE)
61R-1159	Mac3 antibody (FITC)
61R-1589	Galectin3 / Mac2 antibody (biotin)