N-[5-[4-[5-[[2-(2-chlorophenyl)acetyl]amino]-2-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide

C28H28ClN5O3S — CID 118218209

About N-[5-[4-[5-[[2-(2-chlorophenyl)acetyl]amino]-2-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide

N-[5-[4-[5-[[2-(2-chlorophenyl)acetyl]amino]-2-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide (PubChem CID 118218209) has the molecular formula C28H28ClN5O3S and a molecular weight of 550.08 g/mol. Its IUPAC name is N-[5-[4-[5-[[2-(2-chlorophenyl)acetyl]amino]-2-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[4-[5-[[2-(2-chlorophenyl)acetyl]amino]-2-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide
• PubChem CID: 118218209
• Molecular Formula: C28H28ClN5O3S
• Molecular Weight: 550.08 g/mol
• Exact Mass: 549.16
• IUPAC Name: N-[5-[4-[5-[[2-(2-chlorophenyl)acetyl]amino]-2-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1CC(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3Cl)cn2)s1
• InChI: InChI=1S/C28H28ClN5O3S/c1-37-24-12-6-3-9-20(24)17-26(36)32-28-34-33-27(38-28)13-7-4-10-21-14-15-22(18-30-21)31-25(35)16-19-8-2-5-11-23(19)29/h2-3,5-6,8-9,11-12,14-15,18H,4,7,10,13,16-17H2,1H3,(H,31,35)(H,32,34,36)
• InChIKey: YMXKDSMGCSPJAJ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 106.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.08
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2-chlorophenyl)acetyl]amino]-2-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide?

The IUPAC name of N-[5-[4-[5-[[2-(2-chlorophenyl)acetyl]amino]-2-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide (CID 118218209) is N-[5-[4-[5-[[2-(2-chlorophenyl)acetyl]amino]-2-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for N-[5-[4-[5-[[2-(2-chlorophenyl)acetyl]amino]-2-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide is COc1ccccc1CC(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3Cl)cn2)s1.

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

The InChIKey is YMXKDSMGCSPJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3S/c1-37-24-12-6-3-9-20(24)17-26(36)32-28-34-33-27(38-28)13-7-4-10-21-14-15-22(18-30-21)31-25(35)16-19-8-2-5-11-23(19)29/h2-3,5-6,8-9,11-12,14-15,18H,4,7,10,13,16-17H2,1H3,(H,31,35)(H,32,34,36).

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

N-[5-[4-[5-[[2-(2-chlorophenyl)acetyl]amino]-2-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide has a molecular weight of 550.08 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[5-[[2-(2-chlorophenyl)acetyl]amino]-2-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 118218209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).