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

C21H21ClN4O3S2 — CID 94088812

IUPACN-(4-chlorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1S(=O)(=O)N1CCC[C@@H](c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C21H21ClN4O3S2/c1-14-5-2-3-7-18(14)31(28,29)26-12-4-6-15(13-26)20-24-25-21(30-20)19(27)23-17-10-8-16(22)9-11-17/h2-3,5,7-11,15H,4,6,12-13H2,1H3,(H,23,27)/t15-/m1/s1
InChIKeyBARSTWAQOFYOPH-OAHLLOKOSA-N
MW477.01 g/mol
LogP4.32
Rot. Bonds5

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

N-(4-chlorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088812) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID94088812
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC NameN-(4-chlorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1S(=O)(=O)N1CCC[C@@H](c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C21H21ClN4O3S2/c1-14-5-2-3-7-18(14)31(28,29)26-12-4-6-15(13-26)20-24-25-21(30-20)19(27)23-17-10-8-16(22)9-11-17/h2-3,5,7-11,15H,4,6,12-13H2,1H3,(H,23,27)/t15-/m1/s1
InChIKeyBARSTWAQOFYOPH-OAHLLOKOSA-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-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816699
N-(4-fluorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088723
N-(4-chlorophenyl)-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816576
5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088930
5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816726
N-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50816751
5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816674
5-[1-(4-acetamidophenyl)sulfonylpiperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816723
5-[(3R)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088752
5-(1-ethylsulfonylpiperidin-3-yl)-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816671
N-(3-chlorophenyl)-5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089064
N-(4-fluorophenyl)-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816624

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 94088812) is N-(4-chlorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1S(=O)(=O)N1CCC[C@@H](c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1.
What is the InChIKey of N-(4-chlorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BARSTWAQOFYOPH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c1-14-5-2-3-7-18(14)31(28,29)26-12-4-6-15(13-26)20-24-25-21(30-20)19(27)23-17-10-8-16(22)9-11-17/h2-3,5,7-11,15H,4,6,12-13H2,1H3,(H,23,27)/t15-/m1/s1.
What are the key properties of N-(4-chlorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-chlorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-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 N-(4-chlorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).