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

C22H23N5O2S2 — CID 46376550

IUPAC5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCSc1cccc(NC(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4)s3)CC2)c1
InChIInChI=1S/C22H23N5O2S2/c1-30-18-9-5-8-17(14-18)24-22(29)27-12-10-15(11-13-27)20-25-26-21(31-20)19(28)23-16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H,23,28)(H,24,29)
InChIKeyQWKNLFFVSKMNNZ-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.92
Rot. Bonds5

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

5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46376550) has the molecular formula C22H23N5O2S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46376550
Molecular FormulaC22H23N5O2S2
Molecular Weight453.59 g/mol
Exact Mass453.13
IUPAC Name5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCSc1cccc(NC(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4)s3)CC2)c1
InChIInChI=1S/C22H23N5O2S2/c1-30-18-9-5-8-17(14-18)24-22(29)27-12-10-15(11-13-27)20-25-26-21(31-20)19(28)23-16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H,23,28)(H,24,29)
InChIKeyQWKNLFFVSKMNNZ-UHFFFAOYSA-N
XLogP4.92
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylphenyl)-5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46376500
5-[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816367
5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46376537
5-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376472
5-[1-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816534
5-[(3R)-1-[(3,5-dimethylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879722
5-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816533
5-[1-(2-methoxyacetyl)piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816338
5-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 20971171
N-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 20971216
N-(4-methylphenyl)-5-[(3R)-1-(phenylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879518
5-[(3S)-1-[(4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879761

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 46376550) is 5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is CSc1cccc(NC(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4)s3)CC2)c1.
What is the InChIKey of 5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is QWKNLFFVSKMNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S2/c1-30-18-9-5-8-17(14-18)24-22(29)27-12-10-15(11-13-27)20-25-26-21(31-20)19(28)23-16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H,23,28)(H,24,29).
What are the key properties of 5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46376550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).