5-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C21H18F3N5O2S — CID 46375785

IUPAC5-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(C2CCCN(C(=O)Nc3cc(F)ccc3F)C2)s1
InChIInChI=1S/C21H18F3N5O2S/c22-13-3-6-15(7-4-13)25-18(30)20-28-27-19(32-20)12-2-1-9-29(11-12)21(31)26-17-10-14(23)5-8-16(17)24/h3-8,10,12H,1-2,9,11H2,(H,25,30)(H,26,31)
InChIKeyBUMIPEZXQUXQLE-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.62
Rot. Bonds4

About 5-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46375785) has the molecular formula C21H18F3N5O2S and a molecular weight of 461.47 g/mol. Its IUPAC name is 5-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46375785
Molecular FormulaC21H18F3N5O2S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC Name5-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(C2CCCN(C(=O)Nc3cc(F)ccc3F)C2)s1
InChIInChI=1S/C21H18F3N5O2S/c22-13-3-6-15(7-4-13)25-18(30)20-28-27-19(32-20)12-2-1-9-29(11-12)21(31)26-17-10-14(23)5-8-16(17)24/h3-8,10,12H,1-2,9,11H2,(H,25,30)(H,26,31)
InChIKeyBUMIPEZXQUXQLE-UHFFFAOYSA-N
XLogP4.62
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3S)-1-[(2,5-dichlorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879317
5-[(3S)-1-[(4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879761
N-(4-fluorophenyl)-5-[(3R)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879214
5-[1-[(2-ethylphenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46375778
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
N-(4-fluorophenyl)-5-[(3R)-1-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879254
5-[1-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46375769
5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088357
N-(4-fluorophenyl)-5-[(3S)-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879217
5-[(3R)-1-benzoylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088378
5-[(3R)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088752

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46375785) is 5-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1)c1nnc(C2CCCN(C(=O)Nc3cc(F)ccc3F)C2)s1.
What is the InChIKey of 5-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BUMIPEZXQUXQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S/c22-13-3-6-15(7-4-13)25-18(30)20-28-27-19(32-20)12-2-1-9-29(11-12)21(31)26-17-10-14(23)5-8-16(17)24/h3-8,10,12H,1-2,9,11H2,(H,25,30)(H,26,31).
What are the key properties of 5-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 461.47 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46375785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).