N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide

C28H29N5O2S — CID 55581884

IUPACN-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
SMILESO=C(CSc1ccccc1C(=O)Nc1ccc(-n2cnc3ccccc32)nc1)NCC1CCCCC1
InChIInChI=1S/C28H29N5O2S/c34-27(30-16-20-8-2-1-3-9-20)18-36-25-13-7-4-10-22(25)28(35)32-21-14-15-26(29-17-21)33-19-31-23-11-5-6-12-24(23)33/h4-7,10-15,17,19-20H,1-3,8-9,16,18H2,(H,30,34)(H,32,35)
InChIKeyKCAUYLDWDIAQFK-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.46
Rot. Bonds8

About N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide

N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 55581884) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
PubChem CID55581884
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC NameN-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
SMILESO=C(CSc1ccccc1C(=O)Nc1ccc(-n2cnc3ccccc32)nc1)NCC1CCCCC1
InChIInChI=1S/C28H29N5O2S/c34-27(30-16-20-8-2-1-3-9-20)18-36-25-13-7-4-10-22(25)28(35)32-21-14-15-26(29-17-21)33-19-31-23-11-5-6-12-24(23)33/h4-7,10-15,17,19-20H,1-3,8-9,16,18H2,(H,30,34)(H,32,35)
InChIKeyKCAUYLDWDIAQFK-UHFFFAOYSA-N
XLogP5.46
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-pyridin-3-ylbenzamide
CID 51162122
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887919
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(3,4-dimethylphenyl)benzamide
CID 26915377
methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate
CID 55725815
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 26197547
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide
CID 26898139
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 134004736
2-[2-[[(2-chlorobenzoyl)amino]carbamoyl]phenyl]sulfanyl-N-(cyclohexylmethyl)acetamide
CID 55333923
N-(2-aminoethyl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 119384780
N-(5-benzyl-1,3-thiazol-2-yl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 16550253
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 55632014
methyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate
CID 55750553

Frequently Asked Questions

What is the IUPAC name of N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide (CID 55581884) is N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide is O=C(CSc1ccccc1C(=O)Nc1ccc(-n2cnc3ccccc32)nc1)NCC1CCCCC1.
What is the InChIKey of N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is KCAUYLDWDIAQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c34-27(30-16-20-8-2-1-3-9-20)18-36-25-13-7-4-10-22(25)28(35)32-21-14-15-26(29-17-21)33-19-31-23-11-5-6-12-24(23)33/h4-7,10-15,17,19-20H,1-3,8-9,16,18H2,(H,30,34)(H,32,35).
What are the key properties of N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide?
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 499.64 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 55581884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).