methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate

C18H23N3O3S — CID 7246530

IUPACmethyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nc2ccccc21
InChIInChI=1S/C18H23N3O3S/c1-3-21-15-7-5-4-6-14(15)19-18(21)25-12-16(22)20-10-8-13(9-11-20)17(23)24-2/h4-7,13H,3,8-12H2,1-2H3
InChIKeyISVCCPVKKKBVNY-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.56
Rot. Bonds5

About methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate

methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 7246530) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
PubChem CID7246530
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Namemethyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nc2ccccc21
InChIInChI=1S/C18H23N3O3S/c1-3-21-15-7-5-4-6-14(15)19-18(21)25-12-16(22)20-10-8-13(9-11-20)17(23)24-2/h4-7,13H,3,8-12H2,1-2H3
InChIKeyISVCCPVKKKBVNY-UHFFFAOYSA-N
XLogP2.56
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 42374981
methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 17455806
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 5221721
methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 17476695
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759939
1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86882217
1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 4692366
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 40688694
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40673693
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate
CID 4085274

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate (CID 7246530) is methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate is CCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nc2ccccc21.
What is the InChIKey of methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The InChIKey is ISVCCPVKKKBVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-3-21-15-7-5-4-6-14(15)19-18(21)25-12-16(22)20-10-8-13(9-11-20)17(23)24-2/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 7246530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).