2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine

C23H39N5OS — CID 143204197

IUPAC2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
SMILESCCC(CCOC)Cn1c(C(C)(C)C)nc2cc(N(C)SN3CCNCC3)ccc21
InChIInChI=1S/C23H39N5OS/c1-7-18(10-15-29-6)17-28-21-9-8-19(16-20(21)25-22(28)23(2,3)4)26(5)30-27-13-11-24-12-14-27/h8-9,16,18,24H,7,10-15,17H2,1-6H3
InChIKeyNOXVCKSFYBZHKV-UHFFFAOYSA-N
MW433.67 g/mol
LogP4.30
Rot. Bonds9

About 2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine

2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine (PubChem CID 143204197) has the molecular formula C23H39N5OS and a molecular weight of 433.67 g/mol. Its IUPAC name is 2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine.

Molecular Properties

Compound Name2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
PubChem CID143204197
Molecular FormulaC23H39N5OS
Molecular Weight433.67 g/mol
Exact Mass433.29
IUPAC Name2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
SMILESCCC(CCOC)Cn1c(C(C)(C)C)nc2cc(N(C)SN3CCNCC3)ccc21
InChIInChI=1S/C23H39N5OS/c1-7-18(10-15-29-6)17-28-21-9-8-19(16-20(21)25-22(28)23(2,3)4)26(5)30-27-13-11-24-12-14-27/h8-9,16,18,24H,7,10-15,17H2,1-6H3
InChIKeyNOXVCKSFYBZHKV-UHFFFAOYSA-N
XLogP4.30
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.67
LogP ≤ 54.30
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-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane
CID 143204262
1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one
CID 143204196
[4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 143204176
N-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide
CID 143204279
2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine
CID 143204235
2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine
CID 143204170
tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate
CID 143204227
4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide
CID 143204144
methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate
CID 143203982
N-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane
CID 143022152
4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide
CID 143204276

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine?
The IUPAC name of 2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine (CID 143204197) is 2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine.
What is the SMILES notation for 2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine?
The canonical SMILES for 2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine is CCC(CCOC)Cn1c(C(C)(C)C)nc2cc(N(C)SN3CCNCC3)ccc21.
What is the InChIKey of 2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine?
The InChIKey is NOXVCKSFYBZHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5OS/c1-7-18(10-15-29-6)17-28-21-9-8-19(16-20(21)25-22(28)23(2,3)4)26(5)30-27-13-11-24-12-14-27/h8-9,16,18,24H,7,10-15,17H2,1-6H3.
What are the key properties of 2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine?
2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine has a molecular weight of 433.67 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine is sourced from PubChem (CID 143204197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).