N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide

C22H20FN3O3S — CID 46951795

IUPACN-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)O3)s1
InChIInChI=1S/C22H20FN3O3S/c1-12-22(28)26(3)17-10-16(8-9-18(17)29-12)25-20(27)11-19-21(24-13(2)30-19)14-4-6-15(23)7-5-14/h4-10,12H,11H2,1-3H3,(H,25,27)
InChIKeyKTDQIVMYICKISF-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.18
Rot. Bonds4

About N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide

N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide (PubChem CID 46951795) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide
PubChem CID46951795
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC NameN-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)O3)s1
InChIInChI=1S/C22H20FN3O3S/c1-12-22(28)26(3)17-10-16(8-9-18(17)29-12)25-20(27)11-19-21(24-13(2)30-19)14-4-6-15(23)7-5-14/h4-10,12H,11H2,1-3H3,(H,25,27)
InChIKeyKTDQIVMYICKISF-UHFFFAOYSA-N
XLogP4.18
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide (CID 46951795) is N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide is Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)O3)s1.
What is the InChIKey of N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide?
The InChIKey is KTDQIVMYICKISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-12-22(28)26(3)17-10-16(8-9-18(17)29-12)25-20(27)11-19-21(24-13(2)30-19)14-4-6-15(23)7-5-14/h4-10,12H,11H2,1-3H3,(H,25,27).
What are the key properties of N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide?
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide has a molecular weight of 425.49 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 46951795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).