5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C21H17F3N4O2S — CID 94088357

IUPAC5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc([C@H]2CCCN(C(=O)c3c(F)cccc3F)C2)s1
InChIInChI=1S/C21H17F3N4O2S/c22-13-6-8-14(9-7-13)25-18(29)20-27-26-19(31-20)12-3-2-10-28(11-12)21(30)17-15(23)4-1-5-16(17)24/h1,4-9,12H,2-3,10-11H2,(H,25,29)/t12-/m0/s1
InChIKeyNKGDXQLQTGPTQX-LBPRGKRZSA-N
MW446.45 g/mol
LogP4.23
Rot. Bonds4

About 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088357) has the molecular formula C21H17F3N4O2S and a molecular weight of 446.45 g/mol. Its IUPAC name is 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID94088357
Molecular FormulaC21H17F3N4O2S
Molecular Weight446.45 g/mol
Exact Mass446.10
IUPAC Name5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc([C@H]2CCCN(C(=O)c3c(F)cccc3F)C2)s1
InChIInChI=1S/C21H17F3N4O2S/c22-13-6-8-14(9-7-13)25-18(29)20-27-26-19(31-20)12-3-2-10-28(11-12)21(30)17-15(23)4-1-5-16(17)24/h1,4-9,12H,2-3,10-11H2,(H,25,29)/t12-/m0/s1
InChIKeyNKGDXQLQTGPTQX-LBPRGKRZSA-N
XLogP4.23
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088520
5-[(3R)-1-benzoylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088378
5-[(3S)-1-[(4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879761
N-(4-fluorophenyl)-5-[1-(furan-2-carbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50817034
5-[1-(cyclopentylcarbamoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46375784
N-(4-fluorophenyl)-5-[(3S)-1-[(3-methylphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879261
5-[1-(2-fluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50817168
5-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46375785
5-[(3R)-1-(3,5-dimethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088320
N-(4-fluorophenyl)-5-[(3S)-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879217
N-(4-fluorophenyl)-5-[(3R)-1-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879254
N-(4-fluorophenyl)-5-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088709

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 94088357) is 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1)c1nnc([C@H]2CCCN(C(=O)c3c(F)cccc3F)C2)s1.
What is the InChIKey of 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NKGDXQLQTGPTQX-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H17F3N4O2S/c22-13-6-8-14(9-7-13)25-18(29)20-27-26-19(31-20)12-3-2-10-28(11-12)21(30)17-15(23)4-1-5-16(17)24/h1,4-9,12H,2-3,10-11H2,(H,25,29)/t12-/m0/s1.
What are the key properties of 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 446.45 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).