3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide

C28H32N6O4S2 — CID 90165530

About 3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide

3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 90165530) has the molecular formula C28H32N6O4S2 and a molecular weight of 580.74 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
• PubChem CID: 90165530
• Molecular Formula: C28H32N6O4S2
• Molecular Weight: 580.74 g/mol
• Exact Mass: 580.19
• IUPAC Name: 3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: COc1cccc(CCC(=O)Nc2nnc(CCCCc3nnc(NC(=O)CCc4cccc(OC)c4)s3)s2)c1
• InChI: InChI=1S/C28H32N6O4S2/c1-37-21-9-5-7-19(17-21)13-15-23(35)29-27-33-31-25(39-27)11-3-4-12-26-32-34-28(40-26)30-24(36)16-14-20-8-6-10-22(18-20)38-2/h5-10,17-18H,3-4,11-16H2,1-2H3,(H,29,33,35)(H,30,34,36)
• InChIKey: ZPPAUUNSVYQLSF-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.74
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?

The IUPAC name of 3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 90165530) is 3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide.

What is the SMILES notation for 3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?

The canonical SMILES for 3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide is COc1cccc(CCC(=O)Nc2nnc(CCCCc3nnc(NC(=O)CCc4cccc(OC)c4)s3)s2)c1.

What is the InChIKey of 3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?

The InChIKey is ZPPAUUNSVYQLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S2/c1-37-21-9-5-7-19(17-21)13-15-23(35)29-27-33-31-25(39-27)11-3-4-12-26-32-34-28(40-26)30-24(36)16-14-20-8-6-10-22(18-20)38-2/h5-10,17-18H,3-4,11-16H2,1-2H3,(H,29,33,35)(H,30,34,36).

What are the key properties of 3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?

3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 580.74 g/mol, XLogP of 5.11, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 90165530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).