N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide

C26H30N4O4S2 — CID 17204387

About N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide

N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide (PubChem CID 17204387) has the molecular formula C26H30N4O4S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide
• PubChem CID: 17204387
• Molecular Formula: C26H30N4O4S2
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.17
• IUPAC Name: N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide
• SMILES: CCc1ccccc1N1CC(c2nnc(NC(=O)c3ccccc3S(=O)(=O)CCC(C)C)s2)CC1=O
• InChI: InChI=1S/C26H30N4O4S2/c1-4-18-9-5-7-11-21(18)30-16-19(15-23(30)31)25-28-29-26(35-25)27-24(32)20-10-6-8-12-22(20)36(33,34)14-13-17(2)3/h5-12,17,19H,4,13-16H2,1-3H3,(H,27,29,32)
• InChIKey: HYHGLHJWASIQSR-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 109.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide (CID 17204387) is N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide.

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

The canonical SMILES for N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide is CCc1ccccc1N1CC(c2nnc(NC(=O)c3ccccc3S(=O)(=O)CCC(C)C)s2)CC1=O.

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

The InChIKey is HYHGLHJWASIQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S2/c1-4-18-9-5-7-11-21(18)30-16-19(15-23(30)31)25-28-29-26(35-25)27-24(32)20-10-6-8-12-22(20)36(33,34)14-13-17(2)3/h5-12,17,19H,4,13-16H2,1-3H3,(H,27,29,32).

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

N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide has a molecular weight of 526.68 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide is sourced from PubChem (CID 17204387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).