1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate

C20H21F2N3O4S2 — CID 55414432

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
SMILESCC(OC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C20H21F2N3O4S2/c1-13(18-23-15-7-2-3-8-16(15)25(18)20(21)22)29-19(26)14-6-4-10-24(12-14)31(27,28)17-9-5-11-30-17/h2-3,5,7-9,11,13-14,20H,4,6,10,12H2,1H3
InChIKeyITJQYMOKGOCCAV-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.20
Rot. Bonds6

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate (PubChem CID 55414432) has the molecular formula C20H21F2N3O4S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
PubChem CID55414432
Molecular FormulaC20H21F2N3O4S2
Molecular Weight469.54 g/mol
Exact Mass469.09
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
SMILESCC(OC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C20H21F2N3O4S2/c1-13(18-23-15-7-2-3-8-16(15)25(18)20(21)22)29-19(26)14-6-4-10-24(12-14)31(27,28)17-9-5-11-30-17/h2-3,5,7-9,11,13-14,20H,4,6,10,12H2,1H3
InChIKeyITJQYMOKGOCCAV-UHFFFAOYSA-N
XLogP4.20
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-methylsulfonylpiperidine-4-carboxylate
CID 55507255
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-butylsulfonylpiperidine-4-carboxylate
CID 55773724
N-propan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 3239956
(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl chloride
CID 42261450
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 134041184
N-butan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51228957
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 135901140
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
(3R)-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9143984
N-butan-2-yl-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 134006152

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate (CID 55414432) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate is CC(OC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
The InChIKey is ITJQYMOKGOCCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O4S2/c1-13(18-23-15-7-2-3-8-16(15)25(18)20(21)22)29-19(26)14-6-4-10-24(12-14)31(27,28)17-9-5-11-30-17/h2-3,5,7-9,11,13-14,20H,4,6,10,12H2,1H3.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 55414432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).