N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide

C28H38N4O2S — CID 143203948

IUPACN-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(SN(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)cc1
InChIInChI=1S/C28H38N4O2S/c1-6-7-26(33)29-21-8-11-23(12-9-21)35-31(5)22-10-13-25-24(18-22)30-27(28(2,3)4)32(25)19-20-14-16-34-17-15-20/h8-13,18,20H,6-7,14-17,19H2,1-5H3,(H,29,33)
InChIKeyLKUMATAEKHDEGA-UHFFFAOYSA-N
MW494.71 g/mol
LogP6.64
Rot. Bonds8

About N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide

N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide (PubChem CID 143203948) has the molecular formula C28H38N4O2S and a molecular weight of 494.71 g/mol. Its IUPAC name is N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
PubChem CID143203948
Molecular FormulaC28H38N4O2S
Molecular Weight494.71 g/mol
Exact Mass494.27
IUPAC NameN-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(SN(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)cc1
InChIInChI=1S/C28H38N4O2S/c1-6-7-26(33)29-21-8-11-23(12-9-21)35-31(5)22-10-13-25-24(18-22)30-27(28(2,3)4)32(25)19-20-14-16-34-17-15-20/h8-13,18,20H,6-7,14-17,19H2,1-5H3,(H,29,33)
InChIKeyLKUMATAEKHDEGA-UHFFFAOYSA-N
XLogP6.64
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.71
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide
CID 143022243
N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
CID 143021897
2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143203870
4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid
CID 69261442
N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide
CID 143022312
2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine
CID 143022011
N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143021999
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide
CID 69348187
N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane
CID 143022324
N-[1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]azetidin-3-yl]propanamide
CID 11511525
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide?
The IUPAC name of N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide (CID 143203948) is N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide.
What is the SMILES notation for N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide?
The canonical SMILES for N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide is CCCC(=O)Nc1ccc(SN(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)cc1.
What is the InChIKey of N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide?
The InChIKey is LKUMATAEKHDEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2S/c1-6-7-26(33)29-21-8-11-23(12-9-21)35-31(5)22-10-13-25-24(18-22)30-27(28(2,3)4)32(25)19-20-14-16-34-17-15-20/h8-13,18,20H,6-7,14-17,19H2,1-5H3,(H,29,33).
What are the key properties of N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide?
N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide has a molecular weight of 494.71 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide is sourced from PubChem (CID 143203948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).