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

C28H29N9O2S2 — CID 155560949

About 3-(1-benzyltriazol-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-benzyltriazol-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 155560949) has the molecular formula C28H29N9O2S2 and a molecular weight of 587.74 g/mol. Its IUPAC name is 3-(1-benzyltriazol-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-benzyltriazol-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: 155560949
• Molecular Formula: C28H29N9O2S2
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.19
• IUPAC Name: 3-(1-benzyltriazol-4-yl)-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: O=C(CCc1cn(Cc2ccccc2)nn1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
• InChI: InChI=1S/C28H29N9O2S2/c38-23(16-15-22-19-37(36-31-22)18-21-11-5-2-6-12-21)29-27-34-32-25(40-27)13-7-8-14-26-33-35-28(41-26)30-24(39)17-20-9-3-1-4-10-20/h1-6,9-12,19H,7-8,13-18H2,(H,29,34,38)(H,30,35,39)
• InChIKey: LRZSTMWTSFJYQK-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 140.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	4.35
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-(1-benzyltriazol-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-benzyltriazol-4-yl)-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 155560949) is 3-(1-benzyltriazol-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-benzyltriazol-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-benzyltriazol-4-yl)-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide is O=C(CCc1cn(Cc2ccccc2)nn1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1.

What is the InChIKey of 3-(1-benzyltriazol-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 LRZSTMWTSFJYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O2S2/c38-23(16-15-22-19-37(36-31-22)18-21-11-5-2-6-12-21)29-27-34-32-25(40-27)13-7-8-14-26-33-35-28(41-26)30-24(39)17-20-9-3-1-4-10-20/h1-6,9-12,19H,7-8,13-18H2,(H,29,34,38)(H,30,35,39).

What are the key properties of 3-(1-benzyltriazol-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-benzyltriazol-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 587.74 g/mol, XLogP of 4.35, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzyltriazol-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 155560949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).