5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C21H21ClN4O3S2 — CID 94088930

IUPAC5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc([C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)s2)cc1
InChIInChI=1S/C21H21ClN4O3S2/c1-14-4-8-17(9-5-14)23-19(27)21-25-24-20(30-21)15-3-2-12-26(13-15)31(28,29)18-10-6-16(22)7-11-18/h4-11,15H,2-3,12-13H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyYPECBWMZWZYHGW-HNNXBMFYSA-N
MW477.01 g/mol
LogP4.32
Rot. Bonds5

About 5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088930) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID94088930
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC Name5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc([C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)s2)cc1
InChIInChI=1S/C21H21ClN4O3S2/c1-14-4-8-17(9-5-14)23-19(27)21-25-24-20(30-21)15-3-2-12-26(13-15)31(28,29)18-10-6-16(22)7-11-18/h4-11,15H,2-3,12-13H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyYPECBWMZWZYHGW-HNNXBMFYSA-N
XLogP4.32
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816726
5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816674
N-(4-fluorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088715
5-[(3R)-1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088979
N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089048
N-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816576
N-(4-methylphenyl)-5-[(3R)-1-(4-propylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088914
N-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50816751
N-(4-fluorophenyl)-5-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088709
N-(4-fluorophenyl)-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816624
N-(4-chlorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088812
5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088761

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 94088930) is 5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc([C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)s2)cc1.
What is the InChIKey of 5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YPECBWMZWZYHGW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c1-14-4-8-17(9-5-14)23-19(27)21-25-24-20(30-21)15-3-2-12-26(13-15)31(28,29)18-10-6-16(22)7-11-18/h4-11,15H,2-3,12-13H2,1H3,(H,23,27)/t15-/m0/s1.
What are the key properties of 5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 477.01 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).