2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-piperazin-1-ylacetamide

C28H32N8O2S3 — CID 74982449

About 2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-piperazin-1-ylacetamide

2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-piperazin-1-ylacetamide (PubChem CID 74982449) has the molecular formula C28H32N8O2S3 and a molecular weight of 608.82 g/mol. Its IUPAC name is 2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-piperazin-1-ylacetamide.

Molecular Properties

• Compound Name: 2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-piperazin-1-ylacetamide
• PubChem CID: 74982449
• Molecular Formula: C28H32N8O2S3
• Molecular Weight: 608.82 g/mol
• Exact Mass: 608.18
• IUPAC Name: 2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-piperazin-1-ylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)C(c3ccccc3)N3CCNCC3)s2)s1
• InChI: InChI=1S/C28H32N8O2S3/c37-22(19-20-7-3-1-4-8-20)30-27-34-32-23(40-27)11-17-39-18-12-24-33-35-28(41-24)31-26(38)25(21-9-5-2-6-10-21)36-15-13-29-14-16-36/h1-10,25,29H,11-19H2,(H,30,34,37)(H,31,35,38)
• InChIKey: OAJGXENFHGSLRB-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 125.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.82
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
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 2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-piperazin-1-ylacetamide?

The IUPAC name of 2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-piperazin-1-ylacetamide (CID 74982449) is 2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-piperazin-1-ylacetamide.

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

The canonical SMILES for 2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-piperazin-1-ylacetamide is O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)C(c3ccccc3)N3CCNCC3)s2)s1.

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

The InChIKey is OAJGXENFHGSLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2S3/c37-22(19-20-7-3-1-4-8-20)30-27-34-32-23(40-27)11-17-39-18-12-24-33-35-28(41-24)31-26(38)25(21-9-5-2-6-10-21)36-15-13-29-14-16-36/h1-10,25,29H,11-19H2,(H,30,34,37)(H,31,35,38).

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

2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-piperazin-1-ylacetamide has a molecular weight of 608.82 g/mol, XLogP of 3.67, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-piperazin-1-ylacetamide is sourced from PubChem (CID 74982449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).