N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine

C23H28BrClN4OS — CID 143021999

IUPACN-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
SMILESCN(Sc1cnc(Cl)c(Br)c1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
InChIInChI=1S/C23H28BrClN4OS/c1-23(2,3)22-27-19-11-16(28(4)31-17-12-18(24)21(25)26-13-17)5-6-20(19)29(22)14-15-7-9-30-10-8-15/h5-6,11-13,15H,7-10,14H2,1-4H3
InChIKeyHTGSBQDGCGUCOY-UHFFFAOYSA-N
MW523.93 g/mol
LogP6.71
Rot. Bonds5

About N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine

N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine (PubChem CID 143021999) has the molecular formula C23H28BrClN4OS and a molecular weight of 523.93 g/mol. Its IUPAC name is N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine.

Molecular Properties

Compound NameN-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
PubChem CID143021999
Molecular FormulaC23H28BrClN4OS
Molecular Weight523.93 g/mol
Exact Mass522.09
IUPAC NameN-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
SMILESCN(Sc1cnc(Cl)c(Br)c1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
InChIInChI=1S/C23H28BrClN4OS/c1-23(2,3)22-27-19-11-16(28(4)31-17-12-18(24)21(25)26-13-17)5-6-20(19)29(22)14-15-7-9-30-10-8-15/h5-6,11-13,15H,7-10,14H2,1-4H3
InChIKeyHTGSBQDGCGUCOY-UHFFFAOYSA-N
XLogP6.71
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.93
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
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
N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
CID 143021897
N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide
CID 143022243
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine
CID 143204105
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]sulfanylaniline
CID 143561900
2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
CID 24794677

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine?
The IUPAC name of N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine (CID 143021999) is N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine.
What is the SMILES notation for N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine?
The canonical SMILES for N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine is CN(Sc1cnc(Cl)c(Br)c1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1.
What is the InChIKey of N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine?
The InChIKey is HTGSBQDGCGUCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClN4OS/c1-23(2,3)22-27-19-11-16(28(4)31-17-12-18(24)21(25)26-13-17)5-6-20(19)29(22)14-15-7-9-30-10-8-15/h5-6,11-13,15H,7-10,14H2,1-4H3.
What are the key properties of N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine?
N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine has a molecular weight of 523.93 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine is sourced from PubChem (CID 143021999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).