1-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]ethyl N-ethylcarbamate

C31H35N7O4S — CID 74982800

About 1-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]ethyl N-ethylcarbamate

1-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]ethyl N-ethylcarbamate (PubChem CID 74982800) has the molecular formula C31H35N7O4S and a molecular weight of 601.73 g/mol. Its IUPAC name is 1-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]ethyl N-ethylcarbamate.

Molecular Properties

• Compound Name: 1-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]ethyl N-ethylcarbamate
• PubChem CID: 74982800
• Molecular Formula: C31H35N7O4S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.25
• IUPAC Name: 1-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]ethyl N-ethylcarbamate
• SMILES: CCNC(=O)OC(C)c1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1
• InChI: InChI=1S/C31H35N7O4S/c1-3-32-31(41)42-21(2)24-13-9-12-23(18-24)20-27(39)33-26-17-16-25(35-36-26)14-7-8-15-29-37-38-30(43-29)34-28(40)19-22-10-5-4-6-11-22/h4-6,9-13,16-18,21H,3,7-8,14-15,19-20H2,1-2H3,(H,32,41)(H,33,36,39)(H,34,38,40)
• InChIKey: JBOGXEHCNJZUAC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 148.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]ethyl N-ethylcarbamate?

The IUPAC name of 1-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]ethyl N-ethylcarbamate (CID 74982800) is 1-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]ethyl N-ethylcarbamate.

What is the SMILES notation for 1-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]ethyl N-ethylcarbamate?

The canonical SMILES for 1-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]ethyl N-ethylcarbamate is CCNC(=O)OC(C)c1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1.

What is the InChIKey of 1-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]ethyl N-ethylcarbamate?

The InChIKey is JBOGXEHCNJZUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4S/c1-3-32-31(41)42-21(2)24-13-9-12-23(18-24)20-27(39)33-26-17-16-25(35-36-26)14-7-8-15-29-37-38-30(43-29)34-28(40)19-22-10-5-4-6-11-22/h4-6,9-13,16-18,21H,3,7-8,14-15,19-20H2,1-2H3,(H,32,41)(H,33,36,39)(H,34,38,40).

What are the key properties of 1-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]ethyl N-ethylcarbamate?

1-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]ethyl N-ethylcarbamate has a molecular weight of 601.73 g/mol, XLogP of 5.06, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]ethyl N-ethylcarbamate is sourced from PubChem (CID 74982800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).