N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide

C21H18N4O2S2 — CID 31525747

IUPACN-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
SMILESCSc1ccc(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)cc1
InChIInChI=1S/C21H18N4O2S2/c1-28-16-9-7-14(8-10-16)18-13-29-21(22-18)23-20(27)17-11-12-19(26)25(24-17)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,22,23,27)
InChIKeyJXFIRYVYMVRTNQ-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.65
Rot. Bonds5

About N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide

N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide (PubChem CID 31525747) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
PubChem CID31525747
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC NameN-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
SMILESCSc1ccc(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)cc1
InChIInChI=1S/C21H18N4O2S2/c1-28-16-9-7-14(8-10-16)18-13-29-21(22-18)23-20(27)17-11-12-19(26)25(24-17)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,22,23,27)
InChIKeyJXFIRYVYMVRTNQ-UHFFFAOYSA-N
XLogP4.65
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 4655727
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 30734052
6-oxo-1-phenyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4,5-dihydropyridazine-3-carboxamide
CID 7711255
1-methyl-6-oxo-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide
CID 4884176
N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 55722630
6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 146021859
6-oxo-1-phenyl-N-(1,3-thiazol-2-yl)-4,5-dihydropyridazine-3-carboxamide
CID 7740879
N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55415639
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1-(3-chloro-4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 16600449
(3S)-3-acetyl-N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 99810126
5-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46578313
N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 112767500

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide (CID 31525747) is N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide is CSc1ccc(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)cc1.
What is the InChIKey of N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is JXFIRYVYMVRTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-28-16-9-7-14(8-10-16)18-13-29-21(22-18)23-20(27)17-11-12-19(26)25(24-17)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,22,23,27).
What are the key properties of N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide?
N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 422.54 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 31525747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).