(4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one

C19H19N3O2S — CID 67465164

IUPAC(4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC[C@H]1C(=O)NN=C(c2ccc3nc(-c4ccsc4)oc3c2)[C@@H]1C
InChIInChI=1S/C19H19N3O2S/c1-3-4-14-11(2)17(21-22-18(14)23)12-5-6-15-16(9-12)24-19(20-15)13-7-8-25-10-13/h5-11,14H,3-4H2,1-2H3,(H,22,23)/t11-,14-/m1/s1
InChIKeyOAFGQUBRBHVDOG-BXUZGUMPSA-N
MW353.45 g/mol
LogP4.44
Rot. Bonds4

About (4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one

(4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 67465164) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is (4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID67465164
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name(4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC[C@H]1C(=O)NN=C(c2ccc3nc(-c4ccsc4)oc3c2)[C@@H]1C
InChIInChI=1S/C19H19N3O2S/c1-3-4-14-11(2)17(21-22-18(14)23)12-5-6-15-16(9-12)24-19(20-15)13-7-8-25-10-13/h5-11,14H,3-4H2,1-2H3,(H,22,23)/t11-,14-/m1/s1
InChIKeyOAFGQUBRBHVDOG-BXUZGUMPSA-N
XLogP4.44
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one with MolForge

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Launch Full Analysis

Related Compounds

Fluorescent brightener 184
CID 292429
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-(thiophene-2-sulfonyl)piperidine-4-carboxamide
CID 25188505
(Benzooxazol-2-ylsulfanyl)-acetic acid [1-(3-hydroxy-phenyl)-eth-(E)-ylidene]-hydrazide
CID 9617011
N-(2-phenyl-1,3-benzoxazol-5-yl)thiophene-2-carboxamide
CID 401588
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 889089
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2-thienyl)acetamide
CID 839576
N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-thienyl)acetamide
CID 1026560
N-{[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl}thiophene-2-carboxamide
CID 1338052
2-(1,3-Benzoxazol-2-ylthio)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4068843
2-(benzo[d]oxazol-2-ylthio)-1-(5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 4462553
2-(1,3-Benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(2-thienyl)-2-propen-1-one
CID 5735148
(Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 7231881

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one (CID 67465164) is (4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one is CCC[C@H]1C(=O)NN=C(c2ccc3nc(-c4ccsc4)oc3c2)[C@@H]1C.
What is the InChIKey of (4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is OAFGQUBRBHVDOG-BXUZGUMPSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-3-4-14-11(2)17(21-22-18(14)23)12-5-6-15-16(9-12)24-19(20-15)13-7-8-25-10-13/h5-11,14H,3-4H2,1-2H3,(H,22,23)/t11-,14-/m1/s1.
What are the key properties of (4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
(4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 353.45 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 67465164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).