N-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide

C23H25FN4O3S2 — CID 46376617

IUPACN-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4F)s3)CC2)c(C)c1
InChIInChI=1S/C23H25FN4O3S2/c1-14-12-15(2)20(16(3)13-14)33(30,31)28-10-8-17(9-11-28)22-26-27-23(32-22)21(29)25-19-7-5-4-6-18(19)24/h4-7,12-13,17H,8-11H2,1-3H3,(H,25,29)
InChIKeyRKHCQHATFIWVJM-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.42
Rot. Bonds5

About N-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide

N-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46376617) has the molecular formula C23H25FN4O3S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is N-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46376617
Molecular FormulaC23H25FN4O3S2
Molecular Weight488.61 g/mol
Exact Mass488.14
IUPAC NameN-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4F)s3)CC2)c(C)c1
InChIInChI=1S/C23H25FN4O3S2/c1-14-12-15(2)20(16(3)13-14)33(30,31)28-10-8-17(9-11-28)22-26-27-23(32-22)21(29)25-19-7-5-4-6-18(19)24/h4-7,12-13,17H,8-11H2,1-3H3,(H,25,29)
InChIKeyRKHCQHATFIWVJM-UHFFFAOYSA-N
XLogP4.42
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818776
5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818890
N-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818892
5-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376623
N-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818872
5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818682
5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072918
N-(2,4-difluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072841
N-(2-fluorophenyl)-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92895164
N-(2-fluorophenyl)-5-[1-(propylcarbamoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818947
5-[(2R)-1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071626
5-[1-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818647

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (CID 46376617) is N-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1cc(C)c(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4F)s3)CC2)c(C)c1.
What is the InChIKey of N-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RKHCQHATFIWVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S2/c1-14-12-15(2)20(16(3)13-14)33(30,31)28-10-8-17(9-11-28)22-26-27-23(32-22)21(29)25-19-7-5-4-6-18(19)24/h4-7,12-13,17H,8-11H2,1-3H3,(H,25,29).
What are the key properties of N-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46376617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).