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

C21H22N4O3S2 — CID 50816699

IUPAC5-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1S(=O)(=O)N1CCCC(c2nnc(C(=O)Nc3ccccc3)s2)C1
InChIInChI=1S/C21H22N4O3S2/c1-15-8-5-6-12-18(15)30(27,28)25-13-7-9-16(14-25)20-23-24-21(29-20)19(26)22-17-10-3-2-4-11-17/h2-6,8,10-12,16H,7,9,13-14H2,1H3,(H,22,26)
InChIKeyNDCIXNBUYUOAII-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.67
Rot. Bonds5

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

5-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50816699) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 5-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID50816699
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name5-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1S(=O)(=O)N1CCCC(c2nnc(C(=O)Nc3ccccc3)s2)C1
InChIInChI=1S/C21H22N4O3S2/c1-15-8-5-6-12-18(15)30(27,28)25-13-7-9-16(14-25)20-23-24-21(29-20)19(26)22-17-10-3-2-4-11-17/h2-6,8,10-12,16H,7,9,13-14H2,1H3,(H,22,26)
InChIKeyNDCIXNBUYUOAII-UHFFFAOYSA-N
XLogP3.67
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088723
N-(4-chlorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088812
5-(1-ethylsulfonylpiperidin-3-yl)-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816671
5-[(3R)-1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 94089175
N-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816576
5-[1-(4-acetamidophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816723
N-phenyl-5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816745
5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088994
N-(4-fluorophenyl)-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816624
N-(4-fluorophenyl)-5-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088709
N-(2-methylphenyl)-5-[(3R)-1-(phenylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879452
5-[(3R)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088752

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 50816699) is 5-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1S(=O)(=O)N1CCCC(c2nnc(C(=O)Nc3ccccc3)s2)C1.
What is the InChIKey of 5-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NDCIXNBUYUOAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-15-8-5-6-12-18(15)30(27,28)25-13-7-9-16(14-25)20-23-24-21(29-20)19(26)22-17-10-3-2-4-11-17/h2-6,8,10-12,16H,7,9,13-14H2,1H3,(H,22,26).
What are the key properties of 5-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 442.57 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50816699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).