1-(3,5-dimethylphenyl)-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C25H27N5O4S — CID 17193822

About 1-(3,5-dimethylphenyl)-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-(3,5-dimethylphenyl)-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 17193822) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 17193822
• Molecular Formula: C25H27N5O4S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.18
• IUPAC Name: 1-(3,5-dimethylphenyl)-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: COc1cccc(C(=O)NCCc2nnc(NC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)c1
• InChI: InChI=1S/C25H27N5O4S/c1-15-9-16(2)11-19(10-15)30-14-18(13-22(30)31)24(33)27-25-29-28-21(35-25)7-8-26-23(32)17-5-4-6-20(12-17)34-3/h4-6,9-12,18H,7-8,13-14H2,1-3H3,(H,26,32)(H,27,29,33)
• InChIKey: ZRLWHUVXYHNLRX-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(3,5-dimethylphenyl)-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 17193822) is 1-(3,5-dimethylphenyl)-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(3,5-dimethylphenyl)-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-(3,5-dimethylphenyl)-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is COc1cccc(C(=O)NCCc2nnc(NC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)c1.

What is the InChIKey of 1-(3,5-dimethylphenyl)-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is ZRLWHUVXYHNLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-15-9-16(2)11-19(10-15)30-14-18(13-22(30)31)24(33)27-25-29-28-21(35-25)7-8-26-23(32)17-5-4-6-20(12-17)34-3/h4-6,9-12,18H,7-8,13-14H2,1-3H3,(H,26,32)(H,27,29,33).

What are the key properties of 1-(3,5-dimethylphenyl)-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

1-(3,5-dimethylphenyl)-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17193822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).