2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine

C23H34N5OS+ — CID 143204105

IUPAC2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine
SMILESCN(Sn1cc[n+](C)c1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCOCC1
InChIInChI=1S/C23H34N5OS/c1-23(2,3)22-24-20-15-19(26(5)30-27-12-11-25(4)17-27)8-9-21(20)28(22)16-18-7-6-13-29-14-10-18/h8-9,11-12,15,17-18H,6-7,10,13-14,16H2,1-5H3/q+1
InChIKeyCOWMVDPCPUQQFJ-UHFFFAOYSA-N
MW428.63 g/mol
LogP4.32
Rot. Bonds5

About 2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine

2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine (PubChem CID 143204105) has the molecular formula C23H34N5OS+ and a molecular weight of 428.63 g/mol. Its IUPAC name is 2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine.

Molecular Properties

Compound Name2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine
PubChem CID143204105
Molecular FormulaC23H34N5OS+
Molecular Weight428.63 g/mol
Exact Mass428.25
IUPAC Name2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine
SMILESCN(Sn1cc[n+](C)c1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCOCC1
InChIInChI=1S/C23H34N5OS/c1-23(2,3)22-24-20-15-19(26(5)30-27-12-11-25(4)17-27)8-9-21(20)28(22)16-18-7-6-13-29-14-10-18/h8-9,11-12,15,17-18H,6-7,10,13-14,16H2,1-5H3/q+1
InChIKeyCOWMVDPCPUQQFJ-UHFFFAOYSA-N
XLogP4.32
TPSA39.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.63
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine
CID 143204170
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine
CID 143204235
2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine
CID 143022011
2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143203870
N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143021999
2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane
CID 143204262
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
CID 143203948
2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane
CID 143562057
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 2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine?
The IUPAC name of 2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine (CID 143204105) is 2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine.
What is the SMILES notation for 2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine?
The canonical SMILES for 2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine is CN(Sn1cc[n+](C)c1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCOCC1.
What is the InChIKey of 2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine?
The InChIKey is COWMVDPCPUQQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N5OS/c1-23(2,3)22-24-20-15-19(26(5)30-27-12-11-25(4)17-27)8-9-21(20)28(22)16-18-7-6-13-29-14-10-18/h8-9,11-12,15,17-18H,6-7,10,13-14,16H2,1-5H3/q+1.
What are the key properties of 2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine?
2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine has a molecular weight of 428.63 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine is sourced from PubChem (CID 143204105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).