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

C23H29N3OS — CID 143561900

IUPACN-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline
SMILESCC(C)(C)c1nc2cc(SNc3ccccc3)ccc2n1CC1CCOCC1
InChIInChI=1S/C23H29N3OS/c1-23(2,3)22-24-20-15-19(28-25-18-7-5-4-6-8-18)9-10-21(20)26(22)16-17-11-13-27-14-12-17/h4-10,15,17,25H,11-14,16H2,1-3H3
InChIKeyISXZEFPLOUPAGU-UHFFFAOYSA-N
MW395.57 g/mol
LogP5.88
Rot. Bonds5

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

N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline (PubChem CID 143561900) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline.

Molecular Properties

Compound NameN-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline
PubChem CID143561900
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC NameN-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline
SMILESCC(C)(C)c1nc2cc(SNc3ccccc3)ccc2n1CC1CCOCC1
InChIInChI=1S/C23H29N3OS/c1-23(2,3)22-24-20-15-19(28-25-18-7-5-4-6-8-18)9-10-21(20)26(22)16-17-11-13-27-14-12-17/h4-10,15,17,25H,11-14,16H2,1-3H3
InChIKeyISXZEFPLOUPAGU-UHFFFAOYSA-N
XLogP5.88
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole
CID 58010411
2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane
CID 143562057
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide
CID 58010438
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
(Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one
CID 58010481
2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine
CID 143022011
N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
CID 143203948
2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143203870
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane
CID 143562045
2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide
CID 143562037

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline?
The IUPAC name of N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline (CID 143561900) is N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline.
What is the SMILES notation for N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline?
The canonical SMILES for N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline is CC(C)(C)c1nc2cc(SNc3ccccc3)ccc2n1CC1CCOCC1.
What is the InChIKey of N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline?
The InChIKey is ISXZEFPLOUPAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-23(2,3)22-24-20-15-19(28-25-18-7-5-4-6-8-18)9-10-21(20)26(22)16-17-11-13-27-14-12-17/h4-10,15,17,25H,11-14,16H2,1-3H3.
What are the key properties of N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline?
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline has a molecular weight of 395.57 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline is sourced from PubChem (CID 143561900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).