N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide

C25H25ClN4OS — CID 134083577

IUPACN-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide
SMILESCCCSc1ccc2c(c1)nc(C(C)NC(=O)c1ccccn1)n2Cc1cccc(Cl)c1
InChIInChI=1S/C25H25ClN4OS/c1-3-13-32-20-10-11-23-22(15-20)29-24(30(23)16-18-7-6-8-19(26)14-18)17(2)28-25(31)21-9-4-5-12-27-21/h4-12,14-15,17H,3,13,16H2,1-2H3,(H,28,31)
InChIKeyBYVWUCFVHKPJHE-UHFFFAOYSA-N
MW465.02 g/mol
LogP6.13
Rot. Bonds8

About N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide

N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide (PubChem CID 134083577) has the molecular formula C25H25ClN4OS and a molecular weight of 465.02 g/mol. Its IUPAC name is N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide
PubChem CID134083577
Molecular FormulaC25H25ClN4OS
Molecular Weight465.02 g/mol
Exact Mass464.14
IUPAC NameN-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide
SMILESCCCSc1ccc2c(c1)nc(C(C)NC(=O)c1ccccn1)n2Cc1cccc(Cl)c1
InChIInChI=1S/C25H25ClN4OS/c1-3-13-32-20-10-11-23-22(15-20)29-24(30(23)16-18-7-6-8-19(26)14-18)17(2)28-25(31)21-9-4-5-12-27-21/h4-12,14-15,17H,3,13,16H2,1-2H3,(H,28,31)
InChIKeyBYVWUCFVHKPJHE-UHFFFAOYSA-N
XLogP6.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]quinoxaline-6-carboxamide
CID 134083588
N-[1-(1-butyl-5-propylsulfanylbenzimidazol-2-yl)-2-phenylethyl]pyridine-2-carboxamide
CID 134083552
N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide
CID 134083587
N-[(1R)-1-(3-chlorophenyl)ethyl]pyridine-2-carboxamide
CID 26907996
N-[(1S)-1-(3-chlorophenyl)ethyl]pyridine-2-carboxamide
CID 26907997
N-[1-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide
CID 16966746
N-[(1S)-1-(1-benzylbenzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 7007721
N-[1-[1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide
CID 16966796
N-[(1R)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]propanamide
CID 7214248
1-[(3-chlorophenyl)methyl]-2-cyclopentyl-6-propylsulfanylbenzimidazole
CID 134084077
N-[1-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide
CID 16966726
N-[1-(1-methylbenzimidazol-2-yl)ethyl]pyridine-2-carboxamide
CID 16966659

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide (CID 134083577) is N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide is CCCSc1ccc2c(c1)nc(C(C)NC(=O)c1ccccn1)n2Cc1cccc(Cl)c1.
What is the InChIKey of N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide?
The InChIKey is BYVWUCFVHKPJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4OS/c1-3-13-32-20-10-11-23-22(15-20)29-24(30(23)16-18-7-6-8-19(26)14-18)17(2)28-25(31)21-9-4-5-12-27-21/h4-12,14-15,17H,3,13,16H2,1-2H3,(H,28,31).
What are the key properties of N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide?
N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide has a molecular weight of 465.02 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 134083577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).