4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide

C21H18FN3O3S — CID 75769822

IUPAC4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCCN1C(=O)C(C)(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)Oc2ccccc21
InChIInChI=1S/C21H18FN3O3S/c1-3-25-16-6-4-5-7-17(16)28-21(2,19(25)27)18(26)24-20-23-15(12-29-20)13-8-10-14(22)11-9-13/h4-12H,3H2,1-2H3,(H,23,24,26)
InChIKeyUGLWLTUBZZAZGY-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.09
Rot. Bonds4

About 4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide

4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide (PubChem CID 75769822) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
PubChem CID75769822
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCCN1C(=O)C(C)(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)Oc2ccccc21
InChIInChI=1S/C21H18FN3O3S/c1-3-25-16-6-4-5-7-17(16)28-21(2,19(25)27)18(26)24-20-23-15(12-29-20)13-8-10-14(22)11-9-13/h4-12H,3H2,1-2H3,(H,23,24,26)
InChIKeyUGLWLTUBZZAZGY-UHFFFAOYSA-N
XLogP4.09
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769832
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769893
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769892
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1193133
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 704241
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 2114533
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 23914763
2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126366875
4-ethyl-N-[(4-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 53173802
1-(2-fluorophenyl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-4-oxopyridazine-3-carboxamide
CID 26693950
2-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1133114
2-ethylsulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 7578632

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide (CID 75769822) is 4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide is CCN1C(=O)C(C)(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)Oc2ccccc21.
What is the InChIKey of 4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The InChIKey is UGLWLTUBZZAZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-3-25-16-6-4-5-7-17(16)28-21(2,19(25)27)18(26)24-20-23-15(12-29-20)13-8-10-14(22)11-9-13/h4-12H,3H2,1-2H3,(H,23,24,26).
What are the key properties of 4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide?
4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75769822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).