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

C22H23FN4O3S2 — CID 94088761

IUPAC5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)c1
InChIInChI=1S/C22H23FN4O3S2/c1-14-10-15(2)12-19(11-14)32(29,30)27-9-3-4-16(13-27)21-25-26-22(31-21)20(28)24-18-7-5-17(23)6-8-18/h5-8,10-12,16H,3-4,9,13H2,1-2H3,(H,24,28)/t16-/m1/s1
InChIKeyPLMFUVKRPXRCRL-MRXNPFEDSA-N
MW474.58 g/mol
LogP4.11
Rot. Bonds5

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

5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088761) has the molecular formula C22H23FN4O3S2 and a molecular weight of 474.58 g/mol. Its IUPAC name is 5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID94088761
Molecular FormulaC22H23FN4O3S2
Molecular Weight474.58 g/mol
Exact Mass474.12
IUPAC Name5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)c1
InChIInChI=1S/C22H23FN4O3S2/c1-14-10-15(2)12-19(11-14)32(29,30)27-9-3-4-16(13-27)21-25-26-22(31-21)20(28)24-18-7-5-17(23)6-8-18/h5-8,10-12,16H,3-4,9,13H2,1-2H3,(H,24,28)/t16-/m1/s1
InChIKeyPLMFUVKRPXRCRL-MRXNPFEDSA-N
XLogP4.11
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088715
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-fluorophenyl)-5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088739
5-[(3S)-1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088756
5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816674
N-(4-fluorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088723
5-[(3R)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088752
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
5-[(3R)-1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088979
N-(4-fluorophenyl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088727

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 94088761) is 5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)c1.
What is the InChIKey of 5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PLMFUVKRPXRCRL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23FN4O3S2/c1-14-10-15(2)12-19(11-14)32(29,30)27-9-3-4-16(13-27)21-25-26-22(31-21)20(28)24-18-7-5-17(23)6-8-18/h5-8,10-12,16H,3-4,9,13H2,1-2H3,(H,24,28)/t16-/m1/s1.
What are the key properties of 5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 474.58 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).