3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide

C23H20N6O2S — CID 121036983

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
SMILESCc1noc(C)c1CCC(=O)Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1
InChIInChI=1S/C23H20N6O2S/c1-14-18(15(2)31-28-14)9-12-22(30)24-17-7-5-16(6-8-17)19-10-11-21-25-26-23(29(21)27-19)20-4-3-13-32-20/h3-8,10-11,13H,9,12H2,1-2H3,(H,24,30)
InChIKeyHMAMYUHPMCEVPW-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.70
Rot. Bonds6

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide (PubChem CID 121036983) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
PubChem CID121036983
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
SMILESCc1noc(C)c1CCC(=O)Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1
InChIInChI=1S/C23H20N6O2S/c1-14-18(15(2)31-28-14)9-12-22(30)24-17-7-5-16(6-8-17)19-10-11-21-25-26-23(29(21)27-19)20-4-3-13-32-20/h3-8,10-11,13H,9,12H2,1-2H3,(H,24,30)
InChIKeyHMAMYUHPMCEVPW-UHFFFAOYSA-N
XLogP4.70
TPSA98.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-thiophen-2-yl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 16872955
4-phenyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
CID 16872951
2-ethoxy-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 7532568
3-cyclohexyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
CID 16873005
2-ethyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
CID 7532569
2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 121036965
2-propyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide
CID 7532565
N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]oxolane-2-carboxamide
CID 43971703
3-methoxy-1-methyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide
CID 121037001
2-thiophen-2-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 16872868
2-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873014
N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-thiophen-2-ylacetamide
CID 7532584

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide (CID 121036983) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide is Cc1noc(C)c1CCC(=O)Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?
The InChIKey is HMAMYUHPMCEVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-14-18(15(2)31-28-14)9-12-22(30)24-17-7-5-16(6-8-17)19-10-11-21-25-26-23(29(21)27-19)20-4-3-13-32-20/h3-8,10-11,13H,9,12H2,1-2H3,(H,24,30).
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide has a molecular weight of 444.52 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide is sourced from PubChem (CID 121036983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).