N-[2-[3-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-phenylprop-2-enamide

C23H20N4O2S2 — CID 75278663

IUPACN-[2-[3-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESCc1nc(-c2cccs2)sc1-c1ccc(=O)n(CCNC(=O)C=Cc2ccccc2)n1
InChIInChI=1S/C23H20N4O2S2/c1-16-22(31-23(25-16)19-8-5-15-30-19)18-10-12-21(29)27(26-18)14-13-24-20(28)11-9-17-6-3-2-4-7-17/h2-12,15H,13-14H2,1H3,(H,24,28)
InChIKeyZQQYDDYSPXLTEQ-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.23
Rot. Bonds7

About N-[2-[3-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-phenylprop-2-enamide

N-[2-[3-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 75278663) has the molecular formula C23H20N4O2S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[2-[3-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[3-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-phenylprop-2-enamide
PubChem CID75278663
Molecular FormulaC23H20N4O2S2
Molecular Weight448.57 g/mol
Exact Mass448.10
IUPAC NameN-[2-[3-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESCc1nc(-c2cccs2)sc1-c1ccc(=O)n(CCNC(=O)C=Cc2ccccc2)n1
InChIInChI=1S/C23H20N4O2S2/c1-16-22(31-23(25-16)19-8-5-15-30-19)18-10-12-21(29)27(26-18)14-13-24-20(28)11-9-17-6-3-2-4-7-17/h2-12,15H,13-14H2,1H3,(H,24,28)
InChIKeyZQQYDDYSPXLTEQ-UHFFFAOYSA-N
XLogP4.23
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 75278627
N-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide
CID 71961233
N-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide
CID 75278615
(E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide
CID 121033283
N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]acetamide
CID 121034554
(E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide
CID 90541708
2-(3-methylphenyl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]acetamide
CID 16905716
3-(4-fluorophenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 71960575
(E)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 90546808
2-(4-methylphenyl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]propanamide
CID 16675150
N-[2-(5-methyl-3-pyridin-3-ylpyrazol-1-yl)ethyl]-3-phenylprop-2-enamide
CID 171130626
N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]naphthalene-1-carboxamide
CID 16905679

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[2-[3-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-phenylprop-2-enamide (CID 75278663) is N-[2-[3-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[2-[3-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[2-[3-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-phenylprop-2-enamide is Cc1nc(-c2cccs2)sc1-c1ccc(=O)n(CCNC(=O)C=Cc2ccccc2)n1.
What is the InChIKey of N-[2-[3-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is ZQQYDDYSPXLTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S2/c1-16-22(31-23(25-16)19-8-5-15-30-19)18-10-12-21(29)27(26-18)14-13-24-20(28)11-9-17-6-3-2-4-7-17/h2-12,15H,13-14H2,1H3,(H,24,28).
What are the key properties of N-[2-[3-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-phenylprop-2-enamide?
N-[2-[3-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 448.57 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 75278663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).