N-(4-methylphenyl)-5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide

C23H25N5O2S2 — CID 46376500

IUPACN-(4-methylphenyl)-5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCSc1cccc(NC(=O)N2CCC(c3nnc(C(=O)Nc4ccc(C)cc4)s3)CC2)c1
InChIInChI=1S/C23H25N5O2S2/c1-15-6-8-17(9-7-15)24-20(29)22-27-26-21(32-22)16-10-12-28(13-11-16)23(30)25-18-4-3-5-19(14-18)31-2/h3-9,14,16H,10-13H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyJFUULCNDKSXEET-UHFFFAOYSA-N
MW467.62 g/mol
LogP5.23
Rot. Bonds5

About N-(4-methylphenyl)-5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide

N-(4-methylphenyl)-5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46376500) has the molecular formula C23H25N5O2S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46376500
Molecular FormulaC23H25N5O2S2
Molecular Weight467.62 g/mol
Exact Mass467.14
IUPAC NameN-(4-methylphenyl)-5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCSc1cccc(NC(=O)N2CCC(c3nnc(C(=O)Nc4ccc(C)cc4)s3)CC2)c1
InChIInChI=1S/C23H25N5O2S2/c1-15-6-8-17(9-7-15)24-20(29)22-27-26-21(32-22)16-10-12-28(13-11-16)23(30)25-18-4-3-5-19(14-18)31-2/h3-9,14,16H,10-13H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyJFUULCNDKSXEET-UHFFFAOYSA-N
XLogP5.23
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46376550
5-[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816367
N-(4-methylphenyl)-5-[(3R)-1-(phenylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879518
N-(4-fluorophenyl)-5-[(3S)-1-[(3-methylphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879261
5-[1-[(2-methoxy-5-methylphenyl)carbamoyl]piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 20971202
N-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375930
5-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376472
5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46376537
5-[1-(3-methylbutylcarbamoyl)piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 20971208
N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070791
5-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 20971171
N-(3-fluorophenyl)-5-[(2R)-1-[(4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070543

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methylphenyl)-5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (CID 46376500) is N-(4-methylphenyl)-5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is CSc1cccc(NC(=O)N2CCC(c3nnc(C(=O)Nc4ccc(C)cc4)s3)CC2)c1.
What is the InChIKey of N-(4-methylphenyl)-5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JFUULCNDKSXEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S2/c1-15-6-8-17(9-7-15)24-20(29)22-27-26-21(32-22)16-10-12-28(13-11-16)23(30)25-18-4-3-5-19(14-18)31-2/h3-9,14,16H,10-13H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of N-(4-methylphenyl)-5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-methylphenyl)-5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 467.62 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46376500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).