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

C20H21N3O2S — CID 67464967

IUPAC(4R,5R)-4-methyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC[C@H]1C(=O)NN=C(c2ccc3nc(-c4cc(C)cs4)oc3c2)[C@@H]1C
InChIInChI=1S/C20H21N3O2S/c1-4-5-14-12(3)18(22-23-19(14)24)13-6-7-15-16(9-13)25-20(21-15)17-8-11(2)10-26-17/h6-10,12,14H,4-5H2,1-3H3,(H,23,24)/t12-,14-/m1/s1
InChIKeyZJYUCOKOJKKXOX-TZMCWYRMSA-N
MW367.47 g/mol
LogP4.75
Rot. Bonds4

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

(4R,5R)-4-methyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 67464967) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (4R,5R)-4-methyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4R,5R)-4-methyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID67464967
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(4R,5R)-4-methyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC[C@H]1C(=O)NN=C(c2ccc3nc(-c4cc(C)cs4)oc3c2)[C@@H]1C
InChIInChI=1S/C20H21N3O2S/c1-4-5-14-12(3)18(22-23-19(14)24)13-6-7-15-16(9-13)25-20(21-15)17-8-11(2)10-26-17/h6-10,12,14H,4-5H2,1-3H3,(H,23,24)/t12-,14-/m1/s1
InChIKeyZJYUCOKOJKKXOX-TZMCWYRMSA-N
XLogP4.75
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.75
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-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4R,5R)-4-methyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one (CID 67464967) is (4R,5R)-4-methyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4R,5R)-4-methyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4R,5R)-4-methyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one is CCC[C@H]1C(=O)NN=C(c2ccc3nc(-c4cc(C)cs4)oc3c2)[C@@H]1C.
What is the InChIKey of (4R,5R)-4-methyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is ZJYUCOKOJKKXOX-TZMCWYRMSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-4-5-14-12(3)18(22-23-19(14)24)13-6-7-15-16(9-13)25-20(21-15)17-8-11(2)10-26-17/h6-10,12,14H,4-5H2,1-3H3,(H,23,24)/t12-,14-/m1/s1.
What are the key properties of (4R,5R)-4-methyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one?
(4R,5R)-4-methyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 367.47 g/mol, XLogP of 4.75, 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-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 67464967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).