N-(4-chlorophenyl)-5-[(3R)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

C18H22ClN5O2S — CID 92879426

About N-(4-chlorophenyl)-5-[(3R)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

N-(4-chlorophenyl)-5-[(3R)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92879426) has the molecular formula C18H22ClN5O2S and a molecular weight of 407.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[(3R)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-5-[(3R)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 92879426
• Molecular Formula: C18H22ClN5O2S
• Molecular Weight: 407.93 g/mol
• Exact Mass: 407.12
• IUPAC Name: N-(4-chlorophenyl)-5-[(3R)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: CC(C)NC(=O)N1CCC[C@@H](c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1
• InChI: InChI=1S/C18H22ClN5O2S/c1-11(2)20-18(26)24-9-3-4-12(10-24)16-22-23-17(27-16)15(25)21-14-7-5-13(19)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,26)(H,21,25)/t12-/m1/s1
• InChIKey: LOTHAGDZGOOOOS-GFCCVEGCSA-N
• XLogP: 3.74
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.93
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-5-[(3R)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 92879426) is N-(4-chlorophenyl)-5-[(3R)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(4-chlorophenyl)-5-[(3R)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is CC(C)NC(=O)N1CCC[C@@H](c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1.

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

The InChIKey is LOTHAGDZGOOOOS-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22ClN5O2S/c1-11(2)20-18(26)24-9-3-4-12(10-24)16-22-23-17(27-16)15(25)21-14-7-5-13(19)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,26)(H,21,25)/t12-/m1/s1.

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

N-(4-chlorophenyl)-5-[(3R)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 407.93 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-5-[(3R)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92879426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).