1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one

C26H43N5O2S — CID 143204196

IUPAC1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one
SMILESCCOCCC(C)Cn1c(C(C)(C)C)nc2cc(N(C)SN3CCN(C(=O)CC)CC3)ccc21
InChIInChI=1S/C26H43N5O2S/c1-8-24(32)29-13-15-30(16-14-29)34-28(7)21-10-11-23-22(18-21)27-25(26(4,5)6)31(23)19-20(3)12-17-33-9-2/h10-11,18,20H,8-9,12-17,19H2,1-7H3
InChIKeyRARUQKOOSMPSOF-UHFFFAOYSA-N
MW489.73 g/mol
LogP4.95
Rot. Bonds10

About 1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one

1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one (PubChem CID 143204196) has the molecular formula C26H43N5O2S and a molecular weight of 489.73 g/mol. Its IUPAC name is 1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one
PubChem CID143204196
Molecular FormulaC26H43N5O2S
Molecular Weight489.73 g/mol
Exact Mass489.31
IUPAC Name1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one
SMILESCCOCCC(C)Cn1c(C(C)(C)C)nc2cc(N(C)SN3CCN(C(=O)CC)CC3)ccc21
InChIInChI=1S/C26H43N5O2S/c1-8-24(32)29-13-15-30(16-14-29)34-28(7)21-10-11-23-22(18-21)27-25(26(4,5)6)31(23)19-20(3)12-17-33-9-2/h10-11,18,20H,8-9,12-17,19H2,1-7H3
InChIKeyRARUQKOOSMPSOF-UHFFFAOYSA-N
XLogP4.95
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.73
LogP ≤ 54.95
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

[4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 143204176
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-piperazin-1-ylsulfanylbenzimidazol-5-amine
CID 143204263
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-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide
CID 143204276
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide
CID 11691914
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
methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate
CID 143203982
2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane
CID 143203967
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one (CID 143204196) is 1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one is CCOCCC(C)Cn1c(C(C)(C)C)nc2cc(N(C)SN3CCN(C(=O)CC)CC3)ccc21.
What is the InChIKey of 1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one?
The InChIKey is RARUQKOOSMPSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N5O2S/c1-8-24(32)29-13-15-30(16-14-29)34-28(7)21-10-11-23-22(18-21)27-25(26(4,5)6)31(23)19-20(3)12-17-33-9-2/h10-11,18,20H,8-9,12-17,19H2,1-7H3.
What are the key properties of 1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one?
1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one has a molecular weight of 489.73 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 143204196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).