3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide

C29H31N9O3S2 — CID 155512078

About 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide

3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 155512078) has the molecular formula C29H31N9O3S2 and a molecular weight of 617.76 g/mol. Its IUPAC name is 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
• PubChem CID: 155512078
• Molecular Formula: C29H31N9O3S2
• Molecular Weight: 617.76 g/mol
• Exact Mass: 617.20
• IUPAC Name: 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: COc1ccc(Cn2cc(CCC(=O)Nc3nnc(CCCCc4nnc(NC(=O)Cc5ccccc5)s4)s3)nn2)cc1
• InChI: InChI=1S/C29H31N9O3S2/c1-41-23-14-11-21(12-15-23)18-38-19-22(32-37-38)13-16-24(39)30-28-35-33-26(42-28)9-5-6-10-27-34-36-29(43-27)31-25(40)17-20-7-3-2-4-8-20/h2-4,7-8,11-12,14-15,19H,5-6,9-10,13,16-18H2,1H3,(H,30,35,39)(H,31,36,40)
• InChIKey: UACNATZBNSLFEM-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 149.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.76
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 155512078) is 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide.

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

The canonical SMILES for 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide is COc1ccc(Cn2cc(CCC(=O)Nc3nnc(CCCCc4nnc(NC(=O)Cc5ccccc5)s4)s3)nn2)cc1.

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

The InChIKey is UACNATZBNSLFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O3S2/c1-41-23-14-11-21(12-15-23)18-38-19-22(32-37-38)13-16-24(39)30-28-35-33-26(42-28)9-5-6-10-27-34-36-29(43-27)31-25(40)17-20-7-3-2-4-8-20/h2-4,7-8,11-12,14-15,19H,5-6,9-10,13,16-18H2,1H3,(H,30,35,39)(H,31,36,40).

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

3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 617.76 g/mol, XLogP of 4.36, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 155512078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).