2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide

C29H32N6O4S2 — CID 90163300

About 2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 90163300) has the molecular formula C29H32N6O4S2 and a molecular weight of 592.75 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 90163300
• Molecular Formula: C29H32N6O4S2
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.19
• IUPAC Name: 2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: COc1ccccc1CC(=O)Nc1nnc([C@@H]2CCCC[C@H](c3nnc(NC(=O)Cc4ccccc4OC)s3)C2)s1
• InChI: InChI=1S/C29H32N6O4S2/c1-38-22-13-7-5-9-18(22)16-24(36)30-28-34-32-26(40-28)20-11-3-4-12-21(15-20)27-33-35-29(41-27)31-25(37)17-19-10-6-8-14-23(19)39-2/h5-10,13-14,20-21H,3-4,11-12,15-17H2,1-2H3,(H,30,34,36)(H,31,35,37)/t20-,21+
• InChIKey: BQRDCPQHODZGOV-OYRHEFFESA-N
• XLogP: 5.60
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 90163300) is 2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccccc1CC(=O)Nc1nnc([C@@H]2CCCC[C@H](c3nnc(NC(=O)Cc4ccccc4OC)s3)C2)s1.

What is the InChIKey of 2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is BQRDCPQHODZGOV-OYRHEFFESA-N. The full InChI is InChI=1S/C29H32N6O4S2/c1-38-22-13-7-5-9-18(22)16-24(36)30-28-34-32-26(40-28)20-11-3-4-12-21(15-20)27-33-35-29(41-27)31-25(37)17-19-10-6-8-14-23(19)39-2/h5-10,13-14,20-21H,3-4,11-12,15-17H2,1-2H3,(H,30,34,36)(H,31,35,37)/t20-,21+.

What are the key properties of 2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 592.75 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 90163300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).