N'-(1,3-benzoxazol-2-yl)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-N'-methylacetohydrazide

C35H42N12O2 — CID 24896639

IUPACN'-(1,3-benzoxazol-2-yl)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-N'-methylacetohydrazide
SMILESCN(NC(=O)Cn1cc(CCCNCC(C)(C)CNc2nn3c(-c4ccccc4)nnc3cc2C2CCC2)nn1)c1nc2ccccc2o1
InChIInChI=1S/C35H42N12O2/c1-35(2,23-37-32-27(24-13-9-14-24)19-30-40-41-33(47(30)43-32)25-11-5-4-6-12-25)22-36-18-10-15-26-20-46(44-39-26)21-31(48)42-45(3)34-38-28-16-7-8-17-29(28)49-34/h4-8,11-12,16-17,19-20,24,36H,9-10,13-15,18,21-23H2,1-3H3,(H,37,43)(H,42,48)
InChIKeyIPFKFLXSNVFIRV-UHFFFAOYSA-N
MW662.80 g/mol
LogP4.62
Rot. Bonds15

About N'-(1,3-benzoxazol-2-yl)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-N'-methylacetohydrazide

N'-(1,3-benzoxazol-2-yl)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-N'-methylacetohydrazide (PubChem CID 24896639) has the molecular formula C35H42N12O2 and a molecular weight of 662.80 g/mol. Its IUPAC name is N'-(1,3-benzoxazol-2-yl)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-N'-methylacetohydrazide.

Molecular Properties

Compound NameN'-(1,3-benzoxazol-2-yl)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-N'-methylacetohydrazide
PubChem CID24896639
Molecular FormulaC35H42N12O2
Molecular Weight662.80 g/mol
Exact Mass662.36
IUPAC NameN'-(1,3-benzoxazol-2-yl)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-N'-methylacetohydrazide
SMILESCN(NC(=O)Cn1cc(CCCNCC(C)(C)CNc2nn3c(-c4ccccc4)nnc3cc2C2CCC2)nn1)c1nc2ccccc2o1
InChIInChI=1S/C35H42N12O2/c1-35(2,23-37-32-27(24-13-9-14-24)19-30-40-41-33(47(30)43-32)25-11-5-4-6-12-25)22-36-18-10-15-26-20-46(44-39-26)21-31(48)42-45(3)34-38-28-16-7-8-17-29(28)49-34/h4-8,11-12,16-17,19-20,24,36H,9-10,13-15,18,21-23H2,1-3H3,(H,37,43)(H,42,48)
InChIKeyIPFKFLXSNVFIRV-UHFFFAOYSA-N
XLogP4.62
TPSA156.22 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzoxazol-2-yl)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-N'-methylacetohydrazide?
The IUPAC name of N'-(1,3-benzoxazol-2-yl)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-N'-methylacetohydrazide (CID 24896639) is N'-(1,3-benzoxazol-2-yl)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-N'-methylacetohydrazide.
What is the SMILES notation for N'-(1,3-benzoxazol-2-yl)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-N'-methylacetohydrazide?
The canonical SMILES for N'-(1,3-benzoxazol-2-yl)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-N'-methylacetohydrazide is CN(NC(=O)Cn1cc(CCCNCC(C)(C)CNc2nn3c(-c4ccccc4)nnc3cc2C2CCC2)nn1)c1nc2ccccc2o1.
What is the InChIKey of N'-(1,3-benzoxazol-2-yl)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-N'-methylacetohydrazide?
The InChIKey is IPFKFLXSNVFIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N12O2/c1-35(2,23-37-32-27(24-13-9-14-24)19-30-40-41-33(47(30)43-32)25-11-5-4-6-12-25)22-36-18-10-15-26-20-46(44-39-26)21-31(48)42-45(3)34-38-28-16-7-8-17-29(28)49-34/h4-8,11-12,16-17,19-20,24,36H,9-10,13-15,18,21-23H2,1-3H3,(H,37,43)(H,42,48).
What are the key properties of N'-(1,3-benzoxazol-2-yl)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-N'-methylacetohydrazide?
N'-(1,3-benzoxazol-2-yl)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-N'-methylacetohydrazide has a molecular weight of 662.80 g/mol, XLogP of 4.62, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzoxazol-2-yl)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-N'-methylacetohydrazide is sourced from PubChem (CID 24896639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).