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

C18H29N5S — CID 143204263

IUPAC2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
SMILESCCn1c(C(C)(C)C)nc2cc(N(C)SN3CCNCC3)ccc21
InChIInChI=1S/C18H29N5S/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/h7-8,13,19H,6,9-12H2,1-5H3
InChIKeyDFJAXMWGHPTPRR-UHFFFAOYSA-N
MW347.53 g/mol
LogP3.26
Rot. Bonds4

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

2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine (PubChem CID 143204263) has the molecular formula C18H29N5S and a molecular weight of 347.53 g/mol. Its IUPAC name is 2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine.

Molecular Properties

Compound Name2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
PubChem CID143204263
Molecular FormulaC18H29N5S
Molecular Weight347.53 g/mol
Exact Mass347.21
IUPAC Name2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
SMILESCCn1c(C(C)(C)C)nc2cc(N(C)SN3CCNCC3)ccc21
InChIInChI=1S/C18H29N5S/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/h7-8,13,19H,6,9-12H2,1-5H3
InChIKeyDFJAXMWGHPTPRR-UHFFFAOYSA-N
XLogP3.26
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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;4-methyloxepane
CID 143204262
2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
CID 143204197
2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine
CID 143204170
1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one
CID 143204196
2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole
CID 143561916
2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine
CID 143204235
2-tert-butyl-N-(diethylsulfamoyl)-1-ethyl-N-methylbenzimidazol-5-amine
CID 143022121
2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane
CID 143022293
2-tert-butyl-1-ethyl-N-methylbenzimidazol-5-amine
CID 143022253
[4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 143204176
4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide
CID 143204144
N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide
CID 143022312

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine?
The IUPAC name of 2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine (CID 143204263) is 2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine.
What is the SMILES notation for 2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine?
The canonical SMILES for 2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine is 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?
The InChIKey is DFJAXMWGHPTPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5S/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/h7-8,13,19H,6,9-12H2,1-5H3.
What are the key properties of 2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine?
2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine has a molecular weight of 347.53 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 143204263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).