N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

C19H23ClN4O2S — CID 94088643

About N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088643) has the molecular formula C19H23ClN4O2S and a molecular weight of 406.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 94088643
• Molecular Formula: C19H23ClN4O2S
• Molecular Weight: 406.94 g/mol
• Exact Mass: 406.12
• IUPAC Name: N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: CC(C)CC(=O)N1CCC[C@H](c2nnc(C(=O)Nc3cccc(Cl)c3)s2)C1
• InChI: InChI=1S/C19H23ClN4O2S/c1-12(2)9-16(25)24-8-4-5-13(11-24)18-22-23-19(27-18)17(26)21-15-7-3-6-14(20)10-15/h3,6-7,10,12-13H,4-5,8-9,11H2,1-2H3,(H,21,26)/t13-/m0/s1
• InChIKey: QIZRKIQWTUVQAO-ZDUSSCGKSA-N
• XLogP: 4.20
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.94
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 94088643) is N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is CC(C)CC(=O)N1CCC[C@H](c2nnc(C(=O)Nc3cccc(Cl)c3)s2)C1.

What is the InChIKey of N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is QIZRKIQWTUVQAO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23ClN4O2S/c1-12(2)9-16(25)24-8-4-5-13(11-24)18-22-23-19(27-18)17(26)21-15-7-3-6-14(20)10-15/h3,6-7,10,12-13H,4-5,8-9,11H2,1-2H3,(H,21,26)/t13-/m0/s1.

What are the key properties of N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 406.94 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).