2-phenyl-N-[5-[2-[2-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide

C23H23N7O2S3 — CID 74982603

About 2-phenyl-N-[5-[2-[2-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide

2-phenyl-N-[5-[2-[2-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 74982603) has the molecular formula C23H23N7O2S3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 2-phenyl-N-[5-[2-[2-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-phenyl-N-[5-[2-[2-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 74982603
• Molecular Formula: C23H23N7O2S3
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.11
• IUPAC Name: 2-phenyl-N-[5-[2-[2-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3cccnc3)s2)s1
• InChI: InChI=1S/C23H23N7O2S3/c31-18(13-16-5-2-1-3-6-16)25-22-29-27-20(34-22)8-11-33-12-9-21-28-30-23(35-21)26-19(32)14-17-7-4-10-24-15-17/h1-7,10,15H,8-9,11-14H2,(H,25,29,31)(H,26,30,32)
• InChIKey: CAHKLJZDGQJQJR-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 122.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[5-[2-[2-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-phenyl-N-[5-[2-[2-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 74982603) is 2-phenyl-N-[5-[2-[2-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-phenyl-N-[5-[2-[2-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-phenyl-N-[5-[2-[2-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3cccnc3)s2)s1.

What is the InChIKey of 2-phenyl-N-[5-[2-[2-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is CAHKLJZDGQJQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S3/c31-18(13-16-5-2-1-3-6-16)25-22-29-27-20(34-22)8-11-33-12-9-21-28-30-23(35-21)26-19(32)14-17-7-4-10-24-15-17/h1-7,10,15H,8-9,11-14H2,(H,25,29,31)(H,26,30,32).

What are the key properties of 2-phenyl-N-[5-[2-[2-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-phenyl-N-[5-[2-[2-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 525.69 g/mol, XLogP of 3.67, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-[5-[2-[2-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 74982603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).