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

C22H21ClN4O3S — CID 94088605

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

N-(3-chlorophenyl)-5-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088605) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-5-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 94088605
• Molecular Formula: C22H21ClN4O3S
• Molecular Weight: 456.96 g/mol
• Exact Mass: 456.10
• IUPAC Name: N-(3-chlorophenyl)-5-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: COc1cccc(C(=O)N2CCC[C@H](c3nnc(C(=O)Nc4cccc(Cl)c4)s3)C2)c1
• InChI: InChI=1S/C22H21ClN4O3S/c1-30-18-9-2-5-14(11-18)22(29)27-10-4-6-15(13-27)20-25-26-21(31-20)19(28)24-17-8-3-7-16(23)12-17/h2-3,5,7-9,11-12,15H,4,6,10,13H2,1H3,(H,24,28)/t15-/m0/s1
• InChIKey: WKKKWCRTLKSEFH-HNNXBMFYSA-N
• XLogP: 4.47
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.96
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3-chlorophenyl)-5-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 94088605) is N-(3-chlorophenyl)-5-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(3-chlorophenyl)-5-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is COc1cccc(C(=O)N2CCC[C@H](c3nnc(C(=O)Nc4cccc(Cl)c4)s3)C2)c1.

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

The InChIKey is WKKKWCRTLKSEFH-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-30-18-9-2-5-14(11-18)22(29)27-10-4-6-15(13-27)20-25-26-21(31-20)19(28)24-17-8-3-7-16(23)12-17/h2-3,5,7-9,11-12,15H,4,6,10,13H2,1H3,(H,24,28)/t15-/m0/s1.

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

N-(3-chlorophenyl)-5-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 456.96 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-5-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).