3-[1-[(3,4-dimethoxyphenyl)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

C30H33N9O4S2 — CID 155511381

About 3-[1-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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 155511381) has the molecular formula C30H33N9O4S2 and a molecular weight of 647.79 g/mol. Its IUPAC name is 3-[1-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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: 155511381
• Molecular Formula: C30H33N9O4S2
• Molecular Weight: 647.79 g/mol
• Exact Mass: 647.21
• IUPAC Name: 3-[1-[(3,4-dimethoxyphenyl)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)cc1OC
• InChI: InChI=1S/C30H33N9O4S2/c1-42-23-14-12-21(16-24(23)43-2)18-39-19-22(33-38-39)13-15-25(40)31-29-36-34-27(44-29)10-6-7-11-28-35-37-30(45-28)32-26(41)17-20-8-4-3-5-9-20/h3-5,8-9,12,14,16,19H,6-7,10-11,13,15,17-18H2,1-2H3,(H,31,36,40)(H,32,37,41)
• InChIKey: LEYGTCCNFQCKCN-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 158.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.79
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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 155511381) is 3-[1-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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)cc1OC.

What is the InChIKey of 3-[1-[(3,4-dimethoxyphenyl)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 LEYGTCCNFQCKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O4S2/c1-42-23-14-12-21(16-24(23)43-2)18-39-19-22(33-38-39)13-15-25(40)31-29-36-34-27(44-29)10-6-7-11-28-35-37-30(45-28)32-26(41)17-20-8-4-3-5-9-20/h3-5,8-9,12,14,16,19H,6-7,10-11,13,15,17-18H2,1-2H3,(H,31,36,40)(H,32,37,41).

What are the key properties of 3-[1-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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 647.79 g/mol, XLogP of 4.36, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3,4-dimethoxyphenyl)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 155511381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).