5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C22H22N4O3S — CID 94088695

IUPAC5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccccc1C(=O)N1CCC[C@H](c2nnc(C(=O)Nc3ccccc3)s2)C1
InChIInChI=1S/C22H22N4O3S/c1-29-18-12-6-5-11-17(18)22(28)26-13-7-8-15(14-26)20-24-25-21(30-20)19(27)23-16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyNCRQKWXCAOOUOB-HNNXBMFYSA-N
MW422.51 g/mol
LogP3.82
Rot. Bonds5

About 5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088695) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID94088695
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccccc1C(=O)N1CCC[C@H](c2nnc(C(=O)Nc3ccccc3)s2)C1
InChIInChI=1S/C22H22N4O3S/c1-29-18-12-6-5-11-17(18)22(28)26-13-7-8-15(14-26)20-24-25-21(30-20)19(27)23-16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyNCRQKWXCAOOUOB-HNNXBMFYSA-N
XLogP3.82
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50817257
5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088518
5-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 94088693
5-[(3S)-1-(3,5-dimethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 94088683
5-[1-[(2-methoxy-5-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46376027
5-[(3R)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 94088680
5-[1-(2-fluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50817168
N-(4-methylphenyl)-5-[(3R)-1-(phenylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879518
N-(4-fluorophenyl)-5-[(3R)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879214
5-[(3S)-1-(2-methoxyethylcarbamoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879803
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 94088695) is 5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is COc1ccccc1C(=O)N1CCC[C@H](c2nnc(C(=O)Nc3ccccc3)s2)C1.
What is the InChIKey of 5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NCRQKWXCAOOUOB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-29-18-12-6-5-11-17(18)22(28)26-13-7-8-15(14-26)20-24-25-21(30-20)19(27)23-16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,23,27)/t15-/m0/s1.
What are the key properties of 5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).