N-[5-[4-[5-[[2-[4-(4-methoxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C27H27N9O3S2 — CID 155549438

About N-[5-[4-[5-[[2-[4-(4-methoxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-[4-[5-[[2-[4-(4-methoxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 155549438) has the molecular formula C27H27N9O3S2 and a molecular weight of 589.71 g/mol. Its IUPAC name is N-[5-[4-[5-[[2-[4-(4-methoxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[4-[5-[[2-[4-(4-methoxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• PubChem CID: 155549438
• Molecular Formula: C27H27N9O3S2
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.17
• IUPAC Name: N-[5-[4-[5-[[2-[4-(4-methoxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• SMILES: COc1ccc(-c2cn(CC(=O)Nc3nnc(CCCCc4nnc(NC(=O)Cc5ccccc5)s4)s3)nn2)cc1
• InChI: InChI=1S/C27H27N9O3S2/c1-39-20-13-11-19(12-14-20)21-16-36(35-30-21)17-23(38)29-27-34-32-25(41-27)10-6-5-9-24-31-33-26(40-24)28-22(37)15-18-7-3-2-4-8-18/h2-4,7-8,11-14,16H,5-6,9-10,15,17H2,1H3,(H,28,33,37)(H,29,34,38)
• InChIKey: OJYJYYFNBRSWOQ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 149.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	4.04
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 N-[5-[4-[5-[[2-[4-(4-methoxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The IUPAC name of N-[5-[4-[5-[[2-[4-(4-methoxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 155549438) is N-[5-[4-[5-[[2-[4-(4-methoxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

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

The canonical SMILES for N-[5-[4-[5-[[2-[4-(4-methoxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is COc1ccc(-c2cn(CC(=O)Nc3nnc(CCCCc4nnc(NC(=O)Cc5ccccc5)s4)s3)nn2)cc1.

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

The InChIKey is OJYJYYFNBRSWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O3S2/c1-39-20-13-11-19(12-14-20)21-16-36(35-30-21)17-23(38)29-27-34-32-25(41-27)10-6-5-9-24-31-33-26(40-24)28-22(37)15-18-7-3-2-4-8-18/h2-4,7-8,11-14,16H,5-6,9-10,15,17H2,1H3,(H,28,33,37)(H,29,34,38).

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

N-[5-[4-[5-[[2-[4-(4-methoxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 589.71 g/mol, XLogP of 4.04, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[5-[[2-[4-(4-methoxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 155549438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).