N-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide

C32H39N3OS — CID 141219080

IUPACN-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide
SMILESCCCCC(CS)C(=O)NCc1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C32H39N3OS/c1-4-6-11-28(22-37)32(36)33-20-25-18-23(3)31-29(19-25)35(30(34-31)10-5-2)21-24-14-16-27(17-15-24)26-12-8-7-9-13-26/h7-9,12-19,28,37H,4-6,10-11,20-22H2,1-3H3,(H,33,36)
InChIKeyUDPIHJHVBFJAIH-UHFFFAOYSA-N
MW513.75 g/mol
LogP7.36
Rot. Bonds12

About N-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide

N-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide (PubChem CID 141219080) has the molecular formula C32H39N3OS and a molecular weight of 513.75 g/mol. Its IUPAC name is N-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide.

Molecular Properties

Compound NameN-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide
PubChem CID141219080
Molecular FormulaC32H39N3OS
Molecular Weight513.75 g/mol
Exact Mass513.28
IUPAC NameN-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide
SMILESCCCCC(CS)C(=O)NCc1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C32H39N3OS/c1-4-6-11-28(22-37)32(36)33-20-25-18-23(3)31-29(19-25)35(30(34-31)10-5-2)21-24-14-16-27(17-15-24)26-12-8-7-9-13-26/h7-9,12-19,28,37H,4-6,10-11,20-22H2,1-3H3,(H,33,36)
InChIKeyUDPIHJHVBFJAIH-UHFFFAOYSA-N
XLogP7.36
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.75
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 25165465
4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
CID 87743359
2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
CID 87550144
4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
CID 87550344
2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 87549971
2-[4-[[4-methyl-6-[(2-methyl-3-oxo-3-phenylpropyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57018987
3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide
CID 72582937
2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide
CID 141217309
2-[4-[[6-[[1-(4-bromophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 91540708
N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide
CID 141217328
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
2-[4-[[6-(1,5-dimethyl-4-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54204060

Frequently Asked Questions

What is the IUPAC name of N-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide?
The IUPAC name of N-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide (CID 141219080) is N-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide.
What is the SMILES notation for N-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide?
The canonical SMILES for N-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide is CCCCC(CS)C(=O)NCc1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4)cc3)c2c1.
What is the InChIKey of N-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide?
The InChIKey is UDPIHJHVBFJAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3OS/c1-4-6-11-28(22-37)32(36)33-20-25-18-23(3)31-29(19-25)35(30(34-31)10-5-2)21-24-14-16-27(17-15-24)26-12-8-7-9-13-26/h7-9,12-19,28,37H,4-6,10-11,20-22H2,1-3H3,(H,33,36).
What are the key properties of N-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide?
N-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide has a molecular weight of 513.75 g/mol, XLogP of 7.36, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide is sourced from PubChem (CID 141219080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).