2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone

C23H27N3O2S — CID 7224396

IUPAC2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCCOc1ccc(-n2c(SCC(=O)N3CCCC[C@@H]3C)nc3ccccc32)cc1
InChIInChI=1S/C23H27N3O2S/c1-3-28-19-13-11-18(12-14-19)26-21-10-5-4-9-20(21)24-23(26)29-16-22(27)25-15-7-6-8-17(25)2/h4-5,9-14,17H,3,6-8,15-16H2,1-2H3/t17-/m0/s1
InChIKeyZVJWERMKBDPYJW-KRWDZBQOSA-N
MW409.56 g/mol
LogP4.92
Rot. Bonds6

About 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone

2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 7224396) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID7224396
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCCOc1ccc(-n2c(SCC(=O)N3CCCC[C@@H]3C)nc3ccccc32)cc1
InChIInChI=1S/C23H27N3O2S/c1-3-28-19-13-11-18(12-14-19)26-21-10-5-4-9-20(21)24-23(26)29-16-22(27)25-15-7-6-8-17(25)2/h4-5,9-14,17H,3,6-8,15-16H2,1-2H3/t17-/m0/s1
InChIKeyZVJWERMKBDPYJW-KRWDZBQOSA-N
XLogP4.92
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylethanone
CID 4303296
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2549932
1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 7224412
3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2085188
3-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46689209
2-(1-benzylbenzimidazol-2-yl)sulfanyl-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1470368
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 17476695
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3138822
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 112776813
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate
CID 27720476
3-(4-ethoxyphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 136896277

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 7224396) is 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone is CCOc1ccc(-n2c(SCC(=O)N3CCCC[C@@H]3C)nc3ccccc32)cc1.
What is the InChIKey of 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is ZVJWERMKBDPYJW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-3-28-19-13-11-18(12-14-19)26-21-10-5-4-9-20(21)24-23(26)29-16-22(27)25-15-7-6-8-17(25)2/h4-5,9-14,17H,3,6-8,15-16H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 409.56 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 7224396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).