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

C21H29N5O2S — CID 20971208

IUPAC5-[1-(3-methylbutylcarbamoyl)piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(C3CCN(C(=O)NCCC(C)C)CC3)s2)cc1
InChIInChI=1S/C21H29N5O2S/c1-14(2)8-11-22-21(28)26-12-9-16(10-13-26)19-24-25-20(29-19)18(27)23-17-6-4-15(3)5-7-17/h4-7,14,16H,8-13H2,1-3H3,(H,22,28)(H,23,27)
InChIKeyXWGZLRFFKSSIPY-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.03
Rot. Bonds6

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

5-[1-(3-methylbutylcarbamoyl)piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 20971208) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 5-[1-(3-methylbutylcarbamoyl)piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-(3-methylbutylcarbamoyl)piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID20971208
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name5-[1-(3-methylbutylcarbamoyl)piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(C3CCN(C(=O)NCCC(C)C)CC3)s2)cc1
InChIInChI=1S/C21H29N5O2S/c1-14(2)8-11-22-21(28)26-12-9-16(10-13-26)19-24-25-20(29-19)18(27)23-17-6-4-15(3)5-7-17/h4-7,14,16H,8-13H2,1-3H3,(H,22,28)(H,23,27)
InChIKeyXWGZLRFFKSSIPY-UHFFFAOYSA-N
XLogP4.03
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46376500
ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 46375924
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
5-[(3R)-1-[(4-methylphenyl)methylcarbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879774
5-[(3S)-1-[(2,5-dimethylphenyl)carbamoyl]piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879531
5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879607
N-phenyl-5-[(3S)-1-(propylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879783
N-(2-fluorophenyl)-5-[1-(propylcarbamoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818947
N-(4-methylphenyl)-5-(1-pentanoylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50817074
5-[(3S)-1-(2-methoxyethylcarbamoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879803

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-methylbutylcarbamoyl)piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-(3-methylbutylcarbamoyl)piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 20971208) is 5-[1-(3-methylbutylcarbamoyl)piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-(3-methylbutylcarbamoyl)piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-(3-methylbutylcarbamoyl)piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(C3CCN(C(=O)NCCC(C)C)CC3)s2)cc1.
What is the InChIKey of 5-[1-(3-methylbutylcarbamoyl)piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XWGZLRFFKSSIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-14(2)8-11-22-21(28)26-12-9-16(10-13-26)19-24-25-20(29-19)18(27)23-17-6-4-15(3)5-7-17/h4-7,14,16H,8-13H2,1-3H3,(H,22,28)(H,23,27).
What are the key properties of 5-[1-(3-methylbutylcarbamoyl)piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[1-(3-methylbutylcarbamoyl)piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-methylbutylcarbamoyl)piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 20971208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).