4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methyl-1,4-benzoxazin-3-one

C20H21N3O3S — CID 71683870

IUPAC4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methyl-1,4-benzoxazin-3-one
SMILESCc1nc(-c2ccc3c(c2)N(Cc2c(C)noc2C)C(=O)C(C)O3)c(C)s1
InChIInChI=1S/C20H21N3O3S/c1-10-16(11(2)26-22-10)9-23-17-8-15(19-13(4)27-14(5)21-19)6-7-18(17)25-12(3)20(23)24/h6-8,12H,9H2,1-5H3
InChIKeyUQENBYJLJDYHPC-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.35
Rot. Bonds3

About 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methyl-1,4-benzoxazin-3-one

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 71683870) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID71683870
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methyl-1,4-benzoxazin-3-one
SMILESCc1nc(-c2ccc3c(c2)N(Cc2c(C)noc2C)C(=O)C(C)O3)c(C)s1
InChIInChI=1S/C20H21N3O3S/c1-10-16(11(2)26-22-10)9-23-17-8-15(19-13(4)27-14(5)21-19)6-7-18(17)25-12(3)20(23)24/h6-8,12H,9H2,1-5H3
InChIKeyUQENBYJLJDYHPC-UHFFFAOYSA-N
XLogP4.35
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methyl-1,4-benzoxazin-3-one (CID 71683870) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methyl-1,4-benzoxazin-3-one is Cc1nc(-c2ccc3c(c2)N(Cc2c(C)noc2C)C(=O)C(C)O3)c(C)s1.
What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is UQENBYJLJDYHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-10-16(11(2)26-22-10)9-23-17-8-15(19-13(4)27-14(5)21-19)6-7-18(17)25-12(3)20(23)24/h6-8,12H,9H2,1-5H3.
What are the key properties of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methyl-1,4-benzoxazin-3-one?
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 383.47 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 71683870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).