3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide

C29H30N4O5S — CID 42737171

About 3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide

3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide (PubChem CID 42737171) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide
• PubChem CID: 42737171
• Molecular Formula: C29H30N4O5S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.19
• IUPAC Name: 3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide
• SMILES: COc1ccc(-c2nnc(NC(=O)CCN(CCc3ccccc3)C(=O)c3cc(OC)cc(OC)c3)s2)cc1
• InChI: InChI=1S/C29H30N4O5S/c1-36-23-11-9-21(10-12-23)27-31-32-29(39-27)30-26(34)14-16-33(15-13-20-7-5-4-6-8-20)28(35)22-17-24(37-2)19-25(18-22)38-3/h4-12,17-19H,13-16H2,1-3H3,(H,30,32,34)
• InChIKey: NOGYMXIIEZSCFJ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide?

The IUPAC name of 3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide (CID 42737171) is 3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide?

The canonical SMILES for 3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide is COc1ccc(-c2nnc(NC(=O)CCN(CCc3ccccc3)C(=O)c3cc(OC)cc(OC)c3)s2)cc1.

What is the InChIKey of 3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide?

The InChIKey is NOGYMXIIEZSCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-36-23-11-9-21(10-12-23)27-31-32-29(39-27)30-26(34)14-16-33(15-13-20-7-5-4-6-8-20)28(35)22-17-24(37-2)19-25(18-22)38-3/h4-12,17-19H,13-16H2,1-3H3,(H,30,32,34).

What are the key properties of 3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide?

3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide has a molecular weight of 546.65 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 42737171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).