4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid

C25H31N3O3S — CID 143203889

IUPAC4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
SMILESCN(Sc1ccc(C(=O)O)cc1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
InChIInChI=1S/C25H31N3O3S/c1-25(2,3)24-26-21-15-19(27(4)32-20-8-5-18(6-9-20)23(29)30)7-10-22(21)28(24)16-17-11-13-31-14-12-17/h5-10,15,17H,11-14,16H2,1-4H3,(H,29,30)
InChIKeyFLQOGDCWFXJCNO-UHFFFAOYSA-N
MW453.61 g/mol
LogP5.60
Rot. Bonds6

About 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid

4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid (PubChem CID 143203889) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
PubChem CID143203889
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
SMILESCN(Sc1ccc(C(=O)O)cc1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
InChIInChI=1S/C25H31N3O3S/c1-25(2,3)24-26-21-15-19(27(4)32-20-8-5-18(6-9-20)23(29)30)7-10-22(21)28(24)16-17-11-13-31-14-12-17/h5-10,15,17H,11-14,16H2,1-4H3,(H,29,30)
InChIKeyFLQOGDCWFXJCNO-UHFFFAOYSA-N
XLogP5.60
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 55.60
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

2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143203870
N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
CID 143203948
2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine
CID 143022011
N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
CID 143021897
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide
CID 143022243
N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143021999
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 11257254
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]azetidine-3-carboxylic acid
CID 91460805
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide
CID 11577453
2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane
CID 143562057

Frequently Asked Questions

What is the IUPAC name of 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid?
The IUPAC name of 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid (CID 143203889) is 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid.
What is the SMILES notation for 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid?
The canonical SMILES for 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid is CN(Sc1ccc(C(=O)O)cc1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1.
What is the InChIKey of 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid?
The InChIKey is FLQOGDCWFXJCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-25(2,3)24-26-21-15-19(27(4)32-20-8-5-18(6-9-20)23(29)30)7-10-22(21)28(24)16-17-11-13-31-14-12-17/h5-10,15,17H,11-14,16H2,1-4H3,(H,29,30).
What are the key properties of 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid?
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid has a molecular weight of 453.61 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid is sourced from PubChem (CID 143203889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).