N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide

C23H22ClN5O3S — CID 17204181

About N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide

N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide (PubChem CID 17204181) has the molecular formula C23H22ClN5O3S and a molecular weight of 483.98 g/mol. Its IUPAC name is N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
• PubChem CID: 17204181
• Molecular Formula: C23H22ClN5O3S
• Molecular Weight: 483.98 g/mol
• Exact Mass: 483.11
• IUPAC Name: N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
• SMILES: CCC(=O)Nc1cccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)c1
• InChI: InChI=1S/C23H22ClN5O3S/c1-3-19(30)25-16-6-4-5-14(9-16)21(32)26-23-28-27-22(33-23)15-10-20(31)29(12-15)17-8-7-13(2)18(24)11-17/h4-9,11,15H,3,10,12H2,1-2H3,(H,25,30)(H,26,28,32)
• InChIKey: NDBPKQJCKIBAKZ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.98
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide?

The IUPAC name of N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide (CID 17204181) is N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide.

What is the SMILES notation for N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide?

The canonical SMILES for N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide is CCC(=O)Nc1cccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)c1.

What is the InChIKey of N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide?

The InChIKey is NDBPKQJCKIBAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3S/c1-3-19(30)25-16-6-4-5-14(9-16)21(32)26-23-28-27-22(33-23)15-10-20(31)29(12-15)17-8-7-13(2)18(24)11-17/h4-9,11,15H,3,10,12H2,1-2H3,(H,25,30)(H,26,28,32).

What are the key properties of N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide?

N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide has a molecular weight of 483.98 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide is sourced from PubChem (CID 17204181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).