tert-butyl N-[[3-[2-[[5-[4-[6-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate

C32H36ClN7O5S — CID 74982657

About tert-butyl N-[[3-[2-[[5-[4-[6-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[2-[[5-[4-[6-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate (PubChem CID 74982657) has the molecular formula C32H36ClN7O5S and a molecular weight of 666.20 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-[[5-[4-[6-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[2-[[5-[4-[6-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate
• PubChem CID: 74982657
• Molecular Formula: C32H36ClN7O5S
• Molecular Weight: 666.20 g/mol
• Exact Mass: 665.22
• IUPAC Name: tert-butyl N-[[3-[2-[[5-[4-[6-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)C(O)c4cccc(Cl)c4)nn3)s2)c1
• InChI: InChI=1S/C32H36ClN7O5S/c1-32(2,3)45-31(44)34-19-21-9-6-8-20(16-21)17-26(41)36-30-40-39-27(46-30)13-5-4-12-24-14-15-25(38-37-24)35-29(43)28(42)22-10-7-11-23(33)18-22/h6-11,14-16,18,28,42H,4-5,12-13,17,19H2,1-3H3,(H,34,44)(H,35,38,43)(H,36,40,41)
• InChIKey: UJCJGXVIAZYOPI-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 168.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.20
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
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 tert-butyl N-[[3-[2-[[5-[4-[6-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[2-[[5-[4-[6-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate (CID 74982657) is tert-butyl N-[[3-[2-[[5-[4-[6-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[3-[2-[[5-[4-[6-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)C(O)c4cccc(Cl)c4)nn3)s2)c1.

What is the InChIKey of tert-butyl N-[[3-[2-[[5-[4-[6-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate?

The InChIKey is UJCJGXVIAZYOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN7O5S/c1-32(2,3)45-31(44)34-19-21-9-6-8-20(16-21)17-26(41)36-30-40-39-27(46-30)13-5-4-12-24-14-15-25(38-37-24)35-29(43)28(42)22-10-7-11-23(33)18-22/h6-11,14-16,18,28,42H,4-5,12-13,17,19H2,1-3H3,(H,34,44)(H,35,38,43)(H,36,40,41).

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

tert-butyl N-[[3-[2-[[5-[4-[6-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate has a molecular weight of 666.20 g/mol, XLogP of 5.42, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[2-[[5-[4-[6-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 74982657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).