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

C21H21ClN4O3S2 — CID 50818702

IUPACN-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4cccc(Cl)c4)s3)CC2)c1
InChIInChI=1S/C21H21ClN4O3S2/c1-14-4-2-7-18(12-14)31(28,29)26-10-8-15(9-11-26)20-24-25-21(30-20)19(27)23-17-6-3-5-16(22)13-17/h2-7,12-13,15H,8-11H2,1H3,(H,23,27)
InChIKeyOOLONVNEKKSODN-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.32
Rot. Bonds5

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

N-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50818702) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID50818702
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC NameN-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4cccc(Cl)c4)s3)CC2)c1
InChIInChI=1S/C21H21ClN4O3S2/c1-14-4-2-7-18(12-14)31(28,29)26-10-8-15(9-11-26)20-24-25-21(30-20)19(27)23-17-6-3-5-16(22)13-17/h2-7,12-13,15H,8-11H2,1H3,(H,23,27)
InChIKeyOOLONVNEKKSODN-UHFFFAOYSA-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

N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50818906
N-(4-methoxyphenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818812
N-(3-chlorophenyl)-5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816759
N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089048
N-(3-chlorophenyl)-5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089064
N-(3-chlorophenyl)-5-[(3S)-1-ethylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089054
N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50816685
5-[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816367
N-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 20971216
N-(3-chlorophenyl)-5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816521
N-(1,3-benzodioxol-5-yl)-5-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816639
N-(3-chlorophenyl)-5-[1-[(2,5-dimethylphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375967

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (CID 50818702) is N-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1cccc(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4cccc(Cl)c4)s3)CC2)c1.
What is the InChIKey of N-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OOLONVNEKKSODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c1-14-4-2-7-18(12-14)31(28,29)26-10-8-15(9-11-26)20-24-25-21(30-20)19(27)23-17-6-3-5-16(22)13-17/h2-7,12-13,15H,8-11H2,1H3,(H,23,27).
What are the key properties of N-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-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-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50818702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).