N-(3-chlorophenyl)-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C21H19ClN4O2S — CID 53072278

About N-(3-chlorophenyl)-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072278) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 53072278
• Molecular Formula: C21H19ClN4O2S
• Molecular Weight: 426.93 g/mol
• Exact Mass: 426.09
• IUPAC Name: N-(3-chlorophenyl)-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1cccc(C(=O)N2CCCC2c2nnc(C(=O)Nc3cccc(Cl)c3)s2)c1
• InChI: InChI=1S/C21H19ClN4O2S/c1-13-5-2-6-14(11-13)21(28)26-10-4-9-17(26)19-24-25-20(29-19)18(27)23-16-8-3-7-15(22)12-16/h2-3,5-8,11-12,17H,4,9-10H2,1H3,(H,23,27)
• InChIKey: HUMUKCMYXZAERV-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.93
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3-chlorophenyl)-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 53072278) is N-(3-chlorophenyl)-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(3-chlorophenyl)-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1cccc(C(=O)N2CCCC2c2nnc(C(=O)Nc3cccc(Cl)c3)s2)c1.

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

The InChIKey is HUMUKCMYXZAERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-13-5-2-6-14(11-13)21(28)26-10-4-9-17(26)19-24-25-20(29-19)18(27)23-16-8-3-7-15(22)12-16/h2-3,5-8,11-12,17H,4,9-10H2,1H3,(H,23,27).

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

N-(3-chlorophenyl)-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).