N-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide

C15H18N4O2S — CID 75278615

IUPACN-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide
SMILESCC=CC(=O)NCCn1nc(-c2sc(C)nc2C)ccc1=O
InChIInChI=1S/C15H18N4O2S/c1-4-5-13(20)16-8-9-19-14(21)7-6-12(18-19)15-10(2)17-11(3)22-15/h4-7H,8-9H2,1-3H3,(H,16,20)
InChIKeyPLHFLFOZIRVAHY-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.68
Rot. Bonds5

About N-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide

N-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide (PubChem CID 75278615) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide.

Molecular Properties

Compound NameN-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide
PubChem CID75278615
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC NameN-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide
SMILESCC=CC(=O)NCCn1nc(-c2sc(C)nc2C)ccc1=O
InChIInChI=1S/C15H18N4O2S/c1-4-5-13(20)16-8-9-19-14(21)7-6-12(18-19)15-10(2)17-11(3)22-15/h4-7H,8-9H2,1-3H3,(H,16,20)
InChIKeyPLHFLFOZIRVAHY-UHFFFAOYSA-N
XLogP1.68
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide?
The IUPAC name of N-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide (CID 75278615) is N-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide.
What is the SMILES notation for N-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide?
The canonical SMILES for N-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide is CC=CC(=O)NCCn1nc(-c2sc(C)nc2C)ccc1=O.
What is the InChIKey of N-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide?
The InChIKey is PLHFLFOZIRVAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-4-5-13(20)16-8-9-19-14(21)7-6-12(18-19)15-10(2)17-11(3)22-15/h4-7H,8-9H2,1-3H3,(H,16,20).
What are the key properties of N-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide?
N-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide has a molecular weight of 318.40 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide is sourced from PubChem (CID 75278615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).