5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C23H22FN5O3S — CID 92890696

IUPAC5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc(C(=O)N2CCC[C@H](C(=O)NCc3ccc(F)cc3)C2)s1
InChIInChI=1S/C23H22FN5O3S/c24-17-10-8-15(9-11-17)13-25-19(30)16-5-4-12-29(14-16)23(32)22-28-27-21(33-22)20(31)26-18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-14H2,(H,25,30)(H,26,31)/t16-/m0/s1
InChIKeyNQWKGKDQXBNBSH-INIZCTEOSA-N
MW467.53 g/mol
LogP3.10
Rot. Bonds6

About 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92890696) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID92890696
Molecular FormulaC23H22FN5O3S
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC Name5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc(C(=O)N2CCC[C@H](C(=O)NCc3ccc(F)cc3)C2)s1
InChIInChI=1S/C23H22FN5O3S/c24-17-10-8-15(9-11-17)13-25-19(30)16-5-4-12-29(14-16)23(32)22-28-27-21(33-22)20(31)26-18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-14H2,(H,25,30)(H,26,31)/t16-/m0/s1
InChIKeyNQWKGKDQXBNBSH-INIZCTEOSA-N
XLogP3.10
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3S)-3-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890734
5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890729
5-[(3S)-3-[(2-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890720
N-(4-fluorophenyl)-5-[(3R)-3-[(2-methoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890455
N-phenyl-5-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890642
5-[(3S)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890732
5-[(3R)-3-[(4-ethylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890565
5-[3-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50787281
N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50787215
5-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890497
N-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871514
1-[5-(phenylcarbamoyl)-1,3,4-thiadiazole-2-carbonyl]piperidine-3-carboxylic acid
CID 172909056

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 92890696) is 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccccc1)c1nnc(C(=O)N2CCC[C@H](C(=O)NCc3ccc(F)cc3)C2)s1.
What is the InChIKey of 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NQWKGKDQXBNBSH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c24-17-10-8-15(9-11-17)13-25-19(30)16-5-4-12-29(14-16)23(32)22-28-27-21(33-22)20(31)26-18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-14H2,(H,25,30)(H,26,31)/t16-/m0/s1.
What are the key properties of 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92890696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).