N-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

C23H22F3N5O2S — CID 46375930

IUPACN-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(C3CCCN(C(=O)Nc4cccc(C(F)(F)F)c4)C3)s2)cc1
InChIInChI=1S/C23H22F3N5O2S/c1-14-7-9-17(10-8-14)27-19(32)21-30-29-20(34-21)15-4-3-11-31(13-15)22(33)28-18-6-2-5-16(12-18)23(24,25)26/h2,5-10,12,15H,3-4,11,13H2,1H3,(H,27,32)(H,28,33)
InChIKeyGYFWKGXWZFHNJW-UHFFFAOYSA-N
MW489.52 g/mol
LogP5.53
Rot. Bonds4

About N-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

N-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46375930) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46375930
Molecular FormulaC23H22F3N5O2S
Molecular Weight489.52 g/mol
Exact Mass489.14
IUPAC NameN-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(C3CCCN(C(=O)Nc4cccc(C(F)(F)F)c4)C3)s2)cc1
InChIInChI=1S/C23H22F3N5O2S/c1-14-7-9-17(10-8-14)27-19(32)21-30-29-20(34-21)15-4-3-11-31(13-15)22(33)28-18-6-2-5-16(12-18)23(24,25)26/h2,5-10,12,15H,3-4,11,13H2,1H3,(H,27,32)(H,28,33)
InChIKeyGYFWKGXWZFHNJW-UHFFFAOYSA-N
XLogP5.53
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-5-[(3R)-1-(phenylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879518
N-(4-fluorophenyl)-5-[(3S)-1-[(3-methylphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879261
5-[(3R)-1-[(3,5-dimethylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879722
5-[(3S)-1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879537
5-[(3S)-1-[(2,5-dimethylphenyl)carbamoyl]piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879531
N-(4-fluorophenyl)-5-[(3S)-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879217
ethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate
CID 92879557
N-(4-methoxyphenyl)-5-[(3S)-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879327
5-[(3S)-1-[(4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879761
5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088520
N-(3-fluorophenyl)-5-[1-(4-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50817252
5-[(3R)-1-[(2,4-dimethylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879754

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 46375930) is N-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(C3CCCN(C(=O)Nc4cccc(C(F)(F)F)c4)C3)s2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GYFWKGXWZFHNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c1-14-7-9-17(10-8-14)27-19(32)21-30-29-20(34-21)15-4-3-11-31(13-15)22(33)28-18-6-2-5-16(12-18)23(24,25)26/h2,5-10,12,15H,3-4,11,13H2,1H3,(H,27,32)(H,28,33).
What are the key properties of N-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 489.52 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46375930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).