N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-4-methylsulfanylbenzamide

C33H38N4OS — CID 22393959

IUPACN-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)N(CC2CC2)C(Cc2ccccc2CN2CCCCC2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C33H38N4OS/c1-39-28-17-15-25(16-18-28)33(38)37(22-24-13-14-24)31(32-34-29-11-5-6-12-30(29)35-32)21-26-9-3-4-10-27(26)23-36-19-7-2-8-20-36/h3-6,9-12,15-18,24,31H,2,7-8,13-14,19-23H2,1H3,(H,34,35)
InChIKeyRGGYVJTYYSXEEW-UHFFFAOYSA-N
MW538.76 g/mol
LogP7.11
Rot. Bonds10

About N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-4-methylsulfanylbenzamide

N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-4-methylsulfanylbenzamide (PubChem CID 22393959) has the molecular formula C33H38N4OS and a molecular weight of 538.76 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-4-methylsulfanylbenzamide
PubChem CID22393959
Molecular FormulaC33H38N4OS
Molecular Weight538.76 g/mol
Exact Mass538.28
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)N(CC2CC2)C(Cc2ccccc2CN2CCCCC2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C33H38N4OS/c1-39-28-17-15-25(16-18-28)33(38)37(22-24-13-14-24)31(32-34-29-11-5-6-12-30(29)35-32)21-26-9-3-4-10-27(26)23-36-19-7-2-8-20-36/h3-6,9-12,15-18,24,31H,2,7-8,13-14,19-23H2,1H3,(H,34,35)
InChIKeyRGGYVJTYYSXEEW-UHFFFAOYSA-N
XLogP7.11
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-4-(ethylaminomethyl)benzamide
CID 22393939
N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide
CID 22393948
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone
CID 119435358
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 112769978
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 78838685
1-acetyl-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]piperidine-4-carboxamide
CID 9116736
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclopentanecarboxamide
CID 2531246
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
1-(1H-benzimidazol-2-yl)ethyl cyclohexanecarboxylate
CID 3152016
[(1R)-1-(1H-benzimidazol-2-yl)ethyl] cyclohexanecarboxylate
CID 1079144
[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 29185395
4-[1-(1H-benzimidazol-2-yl)propyl]-N-(cyclohexylmethyl)benzamide
CID 57312430

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-4-methylsulfanylbenzamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-4-methylsulfanylbenzamide (CID 22393959) is N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-4-methylsulfanylbenzamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-4-methylsulfanylbenzamide is CSc1ccc(C(=O)N(CC2CC2)C(Cc2ccccc2CN2CCCCC2)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-4-methylsulfanylbenzamide?
The InChIKey is RGGYVJTYYSXEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4OS/c1-39-28-17-15-25(16-18-28)33(38)37(22-24-13-14-24)31(32-34-29-11-5-6-12-30(29)35-32)21-26-9-3-4-10-27(26)23-36-19-7-2-8-20-36/h3-6,9-12,15-18,24,31H,2,7-8,13-14,19-23H2,1H3,(H,34,35).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-4-methylsulfanylbenzamide?
N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-4-methylsulfanylbenzamide has a molecular weight of 538.76 g/mol, XLogP of 7.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-4-methylsulfanylbenzamide is sourced from PubChem (CID 22393959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).