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

C19H17ClN4O3S — CID 94088399

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

N-(4-chlorophenyl)-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088399) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 94088399
• Molecular Formula: C19H17ClN4O3S
• Molecular Weight: 416.89 g/mol
• Exact Mass: 416.07
• IUPAC Name: N-(4-chlorophenyl)-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cc1)c1nnc([C@H]2CCCN(C(=O)c3ccco3)C2)s1
• InChI: InChI=1S/C19H17ClN4O3S/c20-13-5-7-14(8-6-13)21-16(25)18-23-22-17(28-18)12-3-1-9-24(11-12)19(26)15-4-2-10-27-15/h2,4-8,10,12H,1,3,9,11H2,(H,21,25)/t12-/m0/s1
• InChIKey: XHXKCBKINSKDDF-LBPRGKRZSA-N
• XLogP: 4.06
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.89
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 94088399) is N-(4-chlorophenyl)-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(4-chlorophenyl)-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1nnc([C@H]2CCCN(C(=O)c3ccco3)C2)s1.

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

The InChIKey is XHXKCBKINSKDDF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c20-13-5-7-14(8-6-13)21-16(25)18-23-22-17(28-18)12-3-1-9-24(11-12)19(26)15-4-2-10-27-15/h2,4-8,10,12H,1,3,9,11H2,(H,21,25)/t12-/m0/s1.

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

N-(4-chlorophenyl)-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 416.89 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).