formic acid;4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N-(2-methylphenyl)sulfanylbenzamide

C36H37N5O4S — CID 142131961

IUPACformic acid;4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N-(2-methylphenyl)sulfanylbenzamide
SMILESCc1ccccc1SNC(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCC(C)C)c3ccccc32)cc1.O=CO
InChIInChI=1S/C35H35N5O2S.CH2O2/c1-24(2)20-21-38-29-12-6-5-11-28(29)36-33(38)23-40-31-14-8-7-13-30(31)39(35(40)42)22-26-16-18-27(19-17-26)34(41)37-43-32-15-9-4-10-25(32)3;2-1-3/h4-19,24H,20-23H2,1-3H3,(H,37,41);1H,(H,2,3)
InChIKeyHIZOGQFFHJPYJJ-UHFFFAOYSA-N
MW635.79 g/mol
LogP6.74
Rot. Bonds10

About formic acid;4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N-(2-methylphenyl)sulfanylbenzamide

formic acid;4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N-(2-methylphenyl)sulfanylbenzamide (PubChem CID 142131961) has the molecular formula C36H37N5O4S and a molecular weight of 635.79 g/mol. Its IUPAC name is formic acid;4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N-(2-methylphenyl)sulfanylbenzamide.

Molecular Properties

Compound Nameformic acid;4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N-(2-methylphenyl)sulfanylbenzamide
PubChem CID142131961
Molecular FormulaC36H37N5O4S
Molecular Weight635.79 g/mol
Exact Mass635.26
IUPAC Nameformic acid;4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N-(2-methylphenyl)sulfanylbenzamide
SMILESCc1ccccc1SNC(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCC(C)C)c3ccccc32)cc1.O=CO
InChIInChI=1S/C35H35N5O2S.CH2O2/c1-24(2)20-21-38-29-12-6-5-11-28(29)36-33(38)23-40-31-14-8-7-13-30(31)39(35(40)42)22-26-16-18-27(19-17-26)34(41)37-43-32-15-9-4-10-25(32)3;2-1-3/h4-19,24H,20-23H2,1-3H3,(H,37,41);1H,(H,2,3)
InChIKeyHIZOGQFFHJPYJJ-UHFFFAOYSA-N
XLogP6.74
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[[3-[(1-isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid
CID 3010845
2-[Carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoyl]amino]acetic acid
CID 15956493
4-[[3-[[1-(2-dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]-N,N-dimethyl-benzamide
CID 15956501
N,N-dimethyl-4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzamide
CID 23551475
(R)-(3-(dimethylamino)pyrrolidin-1-yl)(4-((2-phenyl-1H-benzo[d]imidazol-1-yl)methyl)phenyl)methanone
CID 25032211
(3-(dimethylamino)pyrrolidin-1-yl)(4-((2-phenyl-1H-benzo[d]imidazol-1-yl)methyl)phenyl)methanone
CID 25032264
(S)-(3-(dimethylamino)pyrrolidin-1-yl)(4-((2-phenyl-1H-benzo[d]imidazol-1-yl)methyl)phenyl)methanone
CID 25032267
(3-(ethyl(methyl)amino)pyrrolidin-1-yl)(4-((2-phenyl-1H-benzo[d]imidazol-1-yl)methyl)phenyl)methanone
CID 46231335
(3-((2-hydroxyethyl)(methyl)amino)pyrrolidin-1-yl)(4-((2-phenyl-1H-benzo[d]imidazol-1-yl)methyl)phenyl)methanone
CID 46230561
4-[(2-butyl-1H-benzimidazol-1-yl)methyl]-N-phenylsulphonylbenzamide
CID 19806374
4-[(2-butylbenzimidazol-1-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 19806375
N,N-diethyl-4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 52523659

Frequently Asked Questions

What is the IUPAC name of formic acid;4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N-(2-methylphenyl)sulfanylbenzamide?
The IUPAC name of formic acid;4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N-(2-methylphenyl)sulfanylbenzamide (CID 142131961) is formic acid;4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N-(2-methylphenyl)sulfanylbenzamide.
What is the SMILES notation for formic acid;4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N-(2-methylphenyl)sulfanylbenzamide?
The canonical SMILES for formic acid;4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N-(2-methylphenyl)sulfanylbenzamide is Cc1ccccc1SNC(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCC(C)C)c3ccccc32)cc1.O=CO.
What is the InChIKey of formic acid;4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N-(2-methylphenyl)sulfanylbenzamide?
The InChIKey is HIZOGQFFHJPYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O2S.CH2O2/c1-24(2)20-21-38-29-12-6-5-11-28(29)36-33(38)23-40-31-14-8-7-13-30(31)39(35(40)42)22-26-16-18-27(19-17-26)34(41)37-43-32-15-9-4-10-25(32)3;2-1-3/h4-19,24H,20-23H2,1-3H3,(H,37,41);1H,(H,2,3).
What are the key properties of formic acid;4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N-(2-methylphenyl)sulfanylbenzamide?
formic acid;4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N-(2-methylphenyl)sulfanylbenzamide has a molecular weight of 635.79 g/mol, XLogP of 6.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N-(2-methylphenyl)sulfanylbenzamide is sourced from PubChem (CID 142131961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).