ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate

C18H23N3O3S — CID 40673761

IUPACethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1C(=O)CSc1nc2ccccc2n1C
InChIInChI=1S/C18H23N3O3S/c1-3-24-17(23)15-10-6-7-11-21(15)16(22)12-25-18-19-13-8-4-5-9-14(13)20(18)2/h4-5,8-9,15H,3,6-7,10-12H2,1-2H3/t15-/m1/s1
InChIKeyFKSACPHGXMKVJS-OAHLLOKOSA-N
MW361.47 g/mol
LogP2.61
Rot. Bonds5

About ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate

ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate (PubChem CID 40673761) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate
PubChem CID40673761
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nameethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1C(=O)CSc1nc2ccccc2n1C
InChIInChI=1S/C18H23N3O3S/c1-3-24-17(23)15-10-6-7-11-21(15)16(22)12-25-18-19-13-8-4-5-9-14(13)20(18)2/h4-5,8-9,15H,3,6-7,10-12H2,1-2H3/t15-/m1/s1
InChIKeyFKSACPHGXMKVJS-OAHLLOKOSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate
CID 9345062
1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide
CID 43032851
1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 78771129
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 9362571
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide
CID 15949234
(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
CID 15949784
ethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate
CID 8804363
(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide
CID 15949963
(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 57457633
ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 27929688
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17413749
ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 5221721

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate (CID 40673761) is ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate is CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nc2ccccc2n1C.
What is the InChIKey of ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate?
The InChIKey is FKSACPHGXMKVJS-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-3-24-17(23)15-10-6-7-11-21(15)16(22)12-25-18-19-13-8-4-5-9-14(13)20(18)2/h4-5,8-9,15H,3,6-7,10-12H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate?
ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 40673761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).