[4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone

C29H48N6O2S — CID 143204176

IUPAC[4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCCOCCCC(C)Cn1c(C(C)(C)C)nc2cc(N(C)SN3CCN(C(=O)N4CCCC4)CC3)ccc21
InChIInChI=1S/C29H48N6O2S/c1-7-37-20-10-11-23(2)22-35-26-13-12-24(21-25(26)30-27(35)29(3,4)5)31(6)38-34-18-16-33(17-19-34)28(36)32-14-8-9-15-32/h12-13,21,23H,7-11,14-20,22H2,1-6H3
InChIKeyUBOKLVSHUYKIFB-UHFFFAOYSA-N
MW544.81 g/mol
LogP5.62
Rot. Bonds10

About [4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone

[4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 143204176) has the molecular formula C29H48N6O2S and a molecular weight of 544.81 g/mol. Its IUPAC name is [4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID143204176
Molecular FormulaC29H48N6O2S
Molecular Weight544.81 g/mol
Exact Mass544.36
IUPAC Name[4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCCOCCCC(C)Cn1c(C(C)(C)C)nc2cc(N(C)SN3CCN(C(=O)N4CCCC4)CC3)ccc21
InChIInChI=1S/C29H48N6O2S/c1-7-37-20-10-11-23(2)22-35-26-13-12-24(21-25(26)30-27(35)29(3,4)5)31(6)38-34-18-16-33(17-19-34)28(36)32-14-8-9-15-32/h12-13,21,23H,7-11,14-20,22H2,1-6H3
InChIKeyUBOKLVSHUYKIFB-UHFFFAOYSA-N
XLogP5.62
TPSA57.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.81
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one
CID 143204196
N-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide
CID 143204279
4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide
CID 143204144
2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
CID 143204197
4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide
CID 143204276
2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
CID 143204263
1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea
CID 143204083
tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate
CID 143204227
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-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane
CID 143204262
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,2,2-trimethylpropanamide
CID 11338075
methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate
CID 143203982

Frequently Asked Questions

What is the IUPAC name of [4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone (CID 143204176) is [4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone is CCOCCCC(C)Cn1c(C(C)(C)C)nc2cc(N(C)SN3CCN(C(=O)N4CCCC4)CC3)ccc21.
What is the InChIKey of [4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is UBOKLVSHUYKIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N6O2S/c1-7-37-20-10-11-23(2)22-35-26-13-12-24(21-25(26)30-27(35)29(3,4)5)31(6)38-34-18-16-33(17-19-34)28(36)32-14-8-9-15-32/h12-13,21,23H,7-11,14-20,22H2,1-6H3.
What are the key properties of [4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone?
[4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 544.81 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 143204176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).