3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C25H22N4O3S2 — CID 23099099

About 3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 23099099) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• PubChem CID: 23099099
• Molecular Formula: C25H22N4O3S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.11
• IUPAC Name: 3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• SMILES: COc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3nnc(C)s3)c3ccccc3)cc2)c1
• InChI: InChI=1S/C25H22N4O3S2/c1-16-28-29-25(33-16)27-24(31)22(17-7-4-3-5-8-17)34-21-13-11-19(12-14-21)26-23(30)18-9-6-10-20(15-18)32-2/h3-15,22H,1-2H3,(H,26,30)(H,27,29,31)
• InChIKey: NXUPSZNCWKJPQP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The IUPAC name of 3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 23099099) is 3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is COc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3nnc(C)s3)c3ccccc3)cc2)c1.

What is the InChIKey of 3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The InChIKey is NXUPSZNCWKJPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c1-16-28-29-25(33-16)27-24(31)22(17-7-4-3-5-8-17)34-21-13-11-19(12-14-21)26-23(30)18-9-6-10-20(15-18)32-2/h3-15,22H,1-2H3,(H,26,30)(H,27,29,31).

What are the key properties of 3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 490.61 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 23099099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).