N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide

C33H32ClN3O2S — CID 134083587

IUPACN-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide
SMILESCCCSc1ccc2c(c1)nc(C(Cc1ccccc1)NC(=O)c1ccc(OC)cc1)n2Cc1cccc(Cl)c1
InChIInChI=1S/C33H32ClN3O2S/c1-3-18-40-28-16-17-31-29(21-28)35-32(37(31)22-24-10-7-11-26(34)19-24)30(20-23-8-5-4-6-9-23)36-33(38)25-12-14-27(39-2)15-13-25/h4-17,19,21,30H,3,18,20,22H2,1-2H3,(H,36,38)
InChIKeyUQIKLQPHBQETTR-UHFFFAOYSA-N
MW570.16 g/mol
LogP7.96
Rot. Bonds11

About N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide

N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide (PubChem CID 134083587) has the molecular formula C33H32ClN3O2S and a molecular weight of 570.16 g/mol. Its IUPAC name is N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide
PubChem CID134083587
Molecular FormulaC33H32ClN3O2S
Molecular Weight570.16 g/mol
Exact Mass569.19
IUPAC NameN-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide
SMILESCCCSc1ccc2c(c1)nc(C(Cc1ccccc1)NC(=O)c1ccc(OC)cc1)n2Cc1cccc(Cl)c1
InChIInChI=1S/C33H32ClN3O2S/c1-3-18-40-28-16-17-31-29(21-28)35-32(37(31)22-24-10-7-11-26(34)19-24)30(20-23-8-5-4-6-9-23)36-33(38)25-12-14-27(39-2)15-13-25/h4-17,19,21,30H,3,18,20,22H2,1-2H3,(H,36,38)
InChIKeyUQIKLQPHBQETTR-UHFFFAOYSA-N
XLogP7.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.16
LogP ≤ 57.96
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-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide
CID 134083577
N-[1-(1-butyl-5-propylsulfanylbenzimidazol-2-yl)-2-phenylethyl]pyridine-2-carboxamide
CID 134083552
N-[1-[1-[(3-chlorophenyl)methyl]-6-methoxybenzimidazol-2-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide
CID 134083522
N-[1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2-phenylethyl]benzamide
CID 3739139
1-[(3-chlorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]indazole-6-carboxamide
CID 95073206
N-[(4-benzyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
CID 7095937
N-[1-[1-(2-hydroxyethyl)benzimidazol-2-yl]-2-phenylethyl]benzamide
CID 4738031
4-methoxy-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 45203693
N-[1-[1-[(3-chlorophenyl)methyl]-6-methoxybenzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 134083504
N-[1-[1-[(3-chlorophenyl)methyl]-6-methoxybenzimidazol-2-yl]-2-methylpropyl]furan-2-carboxamide
CID 134083531
N-[(1S)-1-(1-benzylbenzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 7007721

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide (CID 134083587) is N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide is CCCSc1ccc2c(c1)nc(C(Cc1ccccc1)NC(=O)c1ccc(OC)cc1)n2Cc1cccc(Cl)c1.
What is the InChIKey of N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide?
The InChIKey is UQIKLQPHBQETTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O2S/c1-3-18-40-28-16-17-31-29(21-28)35-32(37(31)22-24-10-7-11-26(34)19-24)30(20-23-8-5-4-6-9-23)36-33(38)25-12-14-27(39-2)15-13-25/h4-17,19,21,30H,3,18,20,22H2,1-2H3,(H,36,38).
What are the key properties of N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide?
N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide has a molecular weight of 570.16 g/mol, XLogP of 7.96, 11 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]-2-phenylethyl]-4-methoxybenzamide is sourced from PubChem (CID 134083587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).