5-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide

C18H18N4O2S — CID 91558898

IUPAC5-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide
SMILESCC(C)n1nc(Cc2sc(C(N)=O)nc2-c2ccccc2)ccc1=O
InChIInChI=1S/C18H18N4O2S/c1-11(2)22-15(23)9-8-13(21-22)10-14-16(12-6-4-3-5-7-12)20-18(25-14)17(19)24/h3-9,11H,10H2,1-2H3,(H2,19,24)
InChIKeyXMZRGKZGQLSKQM-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.64
Rot. Bonds5

About 5-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide

5-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 91558898) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 5-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide
PubChem CID91558898
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name5-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide
SMILESCC(C)n1nc(Cc2sc(C(N)=O)nc2-c2ccccc2)ccc1=O
InChIInChI=1S/C18H18N4O2S/c1-11(2)22-15(23)9-8-13(21-22)10-14-16(12-6-4-3-5-7-12)20-18(25-14)17(19)24/h3-9,11H,10H2,1-2H3,(H2,19,24)
InChIKeyXMZRGKZGQLSKQM-UHFFFAOYSA-N
XLogP2.64
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide (CID 91558898) is 5-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide is CC(C)n1nc(Cc2sc(C(N)=O)nc2-c2ccccc2)ccc1=O.
What is the InChIKey of 5-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The InChIKey is XMZRGKZGQLSKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-11(2)22-15(23)9-8-13(21-22)10-14-16(12-6-4-3-5-7-12)20-18(25-14)17(19)24/h3-9,11H,10H2,1-2H3,(H2,19,24).
What are the key properties of 5-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide?
5-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-4-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 91558898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).