N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide

C26H23N5O4S — CID 17193834

About N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide

N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide (PubChem CID 17193834) has the molecular formula C26H23N5O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
• PubChem CID: 17193834
• Molecular Formula: C26H23N5O4S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.15
• IUPAC Name: N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)NCCc2nnc(NC(=O)c3ccc(NC(=O)c4ccccc4)cc3)s2)c1
• InChI: InChI=1S/C26H23N5O4S/c1-35-21-9-5-8-19(16-21)23(32)27-15-14-22-30-31-26(36-22)29-25(34)18-10-12-20(13-11-18)28-24(33)17-6-3-2-4-7-17/h2-13,16H,14-15H2,1H3,(H,27,32)(H,28,33)(H,29,31,34)
• InChIKey: PYGHPXGQIZRISD-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide?

The IUPAC name of N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide (CID 17193834) is N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide.

What is the SMILES notation for N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide?

The canonical SMILES for N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCc2nnc(NC(=O)c3ccc(NC(=O)c4ccccc4)cc3)s2)c1.

What is the InChIKey of N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide?

The InChIKey is PYGHPXGQIZRISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4S/c1-35-21-9-5-8-19(16-21)23(32)27-15-14-22-30-31-26(36-22)29-25(34)18-10-12-20(13-11-18)28-24(33)17-6-3-2-4-7-17/h2-13,16H,14-15H2,1H3,(H,27,32)(H,28,33)(H,29,31,34).

What are the key properties of N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide?

N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide has a molecular weight of 501.57 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 17193834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).