2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane

C25H43N5OS — CID 143204262

IUPAC2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane
SMILESCC1CCCOCC1.CCn1c(C(C)(C)C)nc2cc(N(C)SN3CCNCC3)ccc21
InChIInChI=1S/C18H29N5S.C7H14O/c1-6-23-16-8-7-14(13-15(16)20-17(23)18(2,3)4)21(5)24-22-11-9-19-10-12-22;1-7-3-2-5-8-6-4-7/h7-8,13,19H,6,9-12H2,1-5H3;7H,2-6H2,1H3
InChIKeyHIIMMFAMAHPGNW-UHFFFAOYSA-N
MW461.72 g/mol
LogP5.08
Rot. Bonds4

About 2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane

2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane (PubChem CID 143204262) has the molecular formula C25H43N5OS and a molecular weight of 461.72 g/mol. Its IUPAC name is 2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane.

Molecular Properties

Compound Name2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane
PubChem CID143204262
Molecular FormulaC25H43N5OS
Molecular Weight461.72 g/mol
Exact Mass461.32
IUPAC Name2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane
SMILESCC1CCCOCC1.CCn1c(C(C)(C)C)nc2cc(N(C)SN3CCNCC3)ccc21
InChIInChI=1S/C18H29N5S.C7H14O/c1-6-23-16-8-7-14(13-15(16)20-17(23)18(2,3)4)21(5)24-22-11-9-19-10-12-22;1-7-3-2-5-8-6-4-7/h7-8,13,19H,6,9-12H2,1-5H3;7H,2-6H2,1H3
InChIKeyHIIMMFAMAHPGNW-UHFFFAOYSA-N
XLogP5.08
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.72
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
CID 143204263
2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
CID 143204197
2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine
CID 143204235
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-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine
CID 143204170
4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide
CID 143204144
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143203870
2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole
CID 143561916
4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide
CID 143204276
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
[4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 143204176

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane?
The IUPAC name of 2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane (CID 143204262) is 2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane.
What is the SMILES notation for 2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane?
The canonical SMILES for 2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane is CC1CCCOCC1.CCn1c(C(C)(C)C)nc2cc(N(C)SN3CCNCC3)ccc21.
What is the InChIKey of 2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane?
The InChIKey is HIIMMFAMAHPGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5S.C7H14O/c1-6-23-16-8-7-14(13-15(16)20-17(23)18(2,3)4)21(5)24-22-11-9-19-10-12-22;1-7-3-2-5-8-6-4-7/h7-8,13,19H,6,9-12H2,1-5H3;7H,2-6H2,1H3.
What are the key properties of 2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane?
2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane has a molecular weight of 461.72 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane is sourced from PubChem (CID 143204262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).