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

C31H35N7O4S — CID 74982636

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

tert-butyl N-[3-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate (PubChem CID 74982636) has the molecular formula C31H35N7O4S and a molecular weight of 601.73 g/mol. Its IUPAC name is tert-butyl N-[3-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate
• PubChem CID: 74982636
• Molecular Formula: C31H35N7O4S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.25
• IUPAC Name: tert-butyl N-[3-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
• InChI: InChI=1S/C31H35N7O4S/c1-31(2,3)42-30(41)32-24-14-9-12-22(18-24)20-27(40)34-29-38-37-28(43-29)15-8-7-13-23-16-17-25(36-35-23)33-26(39)19-21-10-5-4-6-11-21/h4-6,9-12,14,16-18H,7-8,13,15,19-20H2,1-3H3,(H,32,41)(H,33,36,39)(H,34,38,40)
• InChIKey: BMTOTVRGXABICX-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 148.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	5.60
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 tert-butyl N-[3-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate (CID 74982636) is tert-butyl N-[3-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1.

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

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

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

tert-butyl N-[3-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate has a molecular weight of 601.73 g/mol, XLogP of 5.60, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate is sourced from PubChem (CID 74982636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).