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

C25H26ClN5O3S — CID 17203984

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

N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide (PubChem CID 17203984) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
• PubChem CID: 17203984
• Molecular Formula: C25H26ClN5O3S
• Molecular Weight: 512.04 g/mol
• Exact Mass: 511.14
• IUPAC Name: N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
• SMILES: CCCCC(=O)Nc1ccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)cc1
• InChI: InChI=1S/C25H26ClN5O3S/c1-3-4-5-21(32)27-18-9-7-16(8-10-18)23(34)28-25-30-29-24(35-25)17-12-22(33)31(14-17)19-11-6-15(2)20(26)13-19/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,27,32)(H,28,30,34)
• InChIKey: FMAYEPKGOFBPER-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.04
LogP ≤ 5	5.40
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]-4-(pentanoylamino)benzamide?

The IUPAC name of N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide (CID 17203984) is N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide.

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

The canonical SMILES for N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide is CCCCC(=O)Nc1ccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)cc1.

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

The InChIKey is FMAYEPKGOFBPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c1-3-4-5-21(32)27-18-9-7-16(8-10-18)23(34)28-25-30-29-24(35-25)17-12-22(33)31(14-17)19-11-6-15(2)20(26)13-19/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,27,32)(H,28,30,34).

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

N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide has a molecular weight of 512.04 g/mol, XLogP of 5.40, 8 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]-4-(pentanoylamino)benzamide is sourced from PubChem (CID 17203984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).