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

C22H22N6O3S — CID 92890642

IUPACN-phenyl-5-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc(C(=O)N2CCC[C@H](C(=O)NCc3ccccn3)C2)s1
InChIInChI=1S/C22H22N6O3S/c29-18(24-13-17-10-4-5-11-23-17)15-7-6-12-28(14-15)22(31)21-27-26-20(32-21)19(30)25-16-8-2-1-3-9-16/h1-5,8-11,15H,6-7,12-14H2,(H,24,29)(H,25,30)/t15-/m0/s1
InChIKeySVUAXEWDOQJYSL-HNNXBMFYSA-N
MW450.52 g/mol
LogP2.35
Rot. Bonds6

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

N-phenyl-5-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92890642) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-phenyl-5-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-phenyl-5-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92890642
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC NameN-phenyl-5-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc(C(=O)N2CCC[C@H](C(=O)NCc3ccccn3)C2)s1
InChIInChI=1S/C22H22N6O3S/c29-18(24-13-17-10-4-5-11-23-17)15-7-6-12-28(14-15)22(31)21-27-26-20(32-21)19(30)25-16-8-2-1-3-9-16/h1-5,8-11,15H,6-7,12-14H2,(H,24,29)(H,25,30)/t15-/m0/s1
InChIKeySVUAXEWDOQJYSL-HNNXBMFYSA-N
XLogP2.35
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330761
5-[(3S)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890650
5-[3-(cycloheptylcarbamoyl)piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46330746
5-[(3S)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890732
5-[(3S)-3-[(2-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890720
5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890696
5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890729
5-[(3S)-3-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890734
1-[5-(phenylcarbamoyl)-1,3,4-thiadiazole-2-carbonyl]piperidine-3-carboxylic acid
CID 172909056
N-(4-methylphenyl)-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890523
N-(4-fluorophenyl)-5-[(3R)-3-[(2-methoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890455
5-[(3R)-3-[(4-ethylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890565

Frequently Asked Questions

What is the IUPAC name of N-phenyl-5-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-phenyl-5-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 92890642) is N-phenyl-5-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-phenyl-5-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-phenyl-5-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccccc1)c1nnc(C(=O)N2CCC[C@H](C(=O)NCc3ccccn3)C2)s1.
What is the InChIKey of N-phenyl-5-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SVUAXEWDOQJYSL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c29-18(24-13-17-10-4-5-11-23-17)15-7-6-12-28(14-15)22(31)21-27-26-20(32-21)19(30)25-16-8-2-1-3-9-16/h1-5,8-11,15H,6-7,12-14H2,(H,24,29)(H,25,30)/t15-/m0/s1.
What are the key properties of N-phenyl-5-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
N-phenyl-5-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-5-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92890642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).