3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(6-methylcyclohexa-2,4-dien-1-yl)propanamide

C29H36N6O4S3 — CID 123928031

About 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(6-methylcyclohexa-2,4-dien-1-yl)propanamide

3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(6-methylcyclohexa-2,4-dien-1-yl)propanamide (PubChem CID 123928031) has the molecular formula C29H36N6O4S3 and a molecular weight of 628.85 g/mol. Its IUPAC name is 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(6-methylcyclohexa-2,4-dien-1-yl)propanamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(6-methylcyclohexa-2,4-dien-1-yl)propanamide
• PubChem CID: 123928031
• Molecular Formula: C29H36N6O4S3
• Molecular Weight: 628.85 g/mol
• Exact Mass: 628.20
• IUPAC Name: 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(6-methylcyclohexa-2,4-dien-1-yl)propanamide
• SMILES: COCC(C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)C(COC)C3C=CC=CC3C)s2)s1)c1ccccc1
• InChI: InChI=1S/C29H36N6O4S3/c1-19-9-7-8-12-21(19)23(18-39-3)27(37)31-29-35-33-25(42-29)14-16-40-15-13-24-32-34-28(41-24)30-26(36)22(17-38-2)20-10-5-4-6-11-20/h4-12,19,21-23H,13-18H2,1-3H3,(H,30,34,36)(H,31,35,37)
• InChIKey: ZHTGLULAPMMHQA-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.85
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(6-methylcyclohexa-2,4-dien-1-yl)propanamide?

The IUPAC name of 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(6-methylcyclohexa-2,4-dien-1-yl)propanamide (CID 123928031) is 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(6-methylcyclohexa-2,4-dien-1-yl)propanamide.

What is the SMILES notation for 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(6-methylcyclohexa-2,4-dien-1-yl)propanamide?

The canonical SMILES for 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(6-methylcyclohexa-2,4-dien-1-yl)propanamide is COCC(C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)C(COC)C3C=CC=CC3C)s2)s1)c1ccccc1.

What is the InChIKey of 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(6-methylcyclohexa-2,4-dien-1-yl)propanamide?

The InChIKey is ZHTGLULAPMMHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4S3/c1-19-9-7-8-12-21(19)23(18-39-3)27(37)31-29-35-33-25(42-29)14-16-40-15-13-24-32-34-28(41-24)30-26(36)22(17-38-2)20-10-5-4-6-11-20/h4-12,19,21-23H,13-18H2,1-3H3,(H,30,34,36)(H,31,35,37).

What are the key properties of 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(6-methylcyclohexa-2,4-dien-1-yl)propanamide?

3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(6-methylcyclohexa-2,4-dien-1-yl)propanamide has a molecular weight of 628.85 g/mol, XLogP of 4.86, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(6-methylcyclohexa-2,4-dien-1-yl)propanamide is sourced from PubChem (CID 123928031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).