ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate

C18H21F2N3O3S — CID 51565761

IUPACethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cn2c(SC(F)F)nc3ccccc32)C1
InChIInChI=1S/C18H21F2N3O3S/c1-2-26-16(25)12-6-5-9-22(10-12)15(24)11-23-14-8-4-3-7-13(14)21-18(23)27-17(19)20/h3-4,7-8,12,17H,2,5-6,9-11H2,1H3/t12-/m0/s1
InChIKeyPABSOSUGVWATPZ-LBPRGKRZSA-N
MW397.45 g/mol
LogP3.15
Rot. Bonds6

About ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate (PubChem CID 51565761) has the molecular formula C18H21F2N3O3S and a molecular weight of 397.45 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate
PubChem CID51565761
Molecular FormulaC18H21F2N3O3S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Nameethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cn2c(SC(F)F)nc3ccccc32)C1
InChIInChI=1S/C18H21F2N3O3S/c1-2-26-16(25)12-6-5-9-22(10-12)15(24)11-23-14-8-4-3-7-13(14)21-18(23)27-17(19)20/h3-4,7-8,12,17H,2,5-6,9-11H2,1H3/t12-/m0/s1
InChIKeyPABSOSUGVWATPZ-LBPRGKRZSA-N
XLogP3.15
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43012589
1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone
CID 29201094
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
ethyl 1-(4-indol-1-yl-4-oxobutanoyl)piperidine-3-carboxylate
CID 84553269
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 34865373
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
ethyl 1-[2-(2,4-dimethylquinolin-3-yl)acetyl]piperidine-3-carboxylate
CID 55345323
ethyl 1-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 55309223
ethyl 1-[2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetyl]piperidine-3-carboxylate
CID 20884665
1-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502855
ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 93301680
(3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 99633817

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate (CID 51565761) is ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(SC(F)F)nc3ccccc32)C1.
What is the InChIKey of ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate?
The InChIKey is PABSOSUGVWATPZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21F2N3O3S/c1-2-26-16(25)12-6-5-9-22(10-12)15(24)11-23-14-8-4-3-7-13(14)21-18(23)27-17(19)20/h3-4,7-8,12,17H,2,5-6,9-11H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 51565761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).