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

C19H19N3O2S — CID 67464602

IUPAC(4R,5R)-4-methyl-5-propyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC[C@H]1C(=O)NN=C(c2ccc3nc(-c4cccs4)oc3c2)[C@@H]1C
InChIInChI=1S/C19H19N3O2S/c1-3-5-13-11(2)17(21-22-18(13)23)12-7-8-14-15(10-12)24-19(20-14)16-6-4-9-25-16/h4,6-11,13H,3,5H2,1-2H3,(H,22,23)/t11-,13-/m1/s1
InChIKeyFRUIDBNUFPRLQQ-DGCLKSJQSA-N
MW353.45 g/mol
LogP4.44
Rot. Bonds4

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

(4R,5R)-4-methyl-5-propyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 67464602) 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-2-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-2-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID67464602
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name(4R,5R)-4-methyl-5-propyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC[C@H]1C(=O)NN=C(c2ccc3nc(-c4cccs4)oc3c2)[C@@H]1C
InChIInChI=1S/C19H19N3O2S/c1-3-5-13-11(2)17(21-22-18(13)23)12-7-8-14-15(10-12)24-19(20-14)16-6-4-9-25-16/h4,6-11,13H,3,5H2,1-2H3,(H,22,23)/t11-,13-/m1/s1
InChIKeyFRUIDBNUFPRLQQ-DGCLKSJQSA-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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-methyl-5-propyl-3-(2-thiophen-2-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-2-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one (CID 67464602) is (4R,5R)-4-methyl-5-propyl-3-(2-thiophen-2-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-2-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-2-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one is CCC[C@H]1C(=O)NN=C(c2ccc3nc(-c4cccs4)oc3c2)[C@@H]1C.
What is the InChIKey of (4R,5R)-4-methyl-5-propyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is FRUIDBNUFPRLQQ-DGCLKSJQSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-3-5-13-11(2)17(21-22-18(13)23)12-7-8-14-15(10-12)24-19(20-14)16-6-4-9-25-16/h4,6-11,13H,3,5H2,1-2H3,(H,22,23)/t11-,13-/m1/s1.
What are the key properties of (4R,5R)-4-methyl-5-propyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
(4R,5R)-4-methyl-5-propyl-3-(2-thiophen-2-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-2-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 67464602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).