4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide

C22H19N3O3S — CID 20997475

IUPAC4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
SMILESC=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccc(C)cc4)n3)cc21
InChIInChI=1S/C22H19N3O3S/c1-3-10-25-18-11-16(8-9-19(18)28-12-20(25)26)17-13-29-22(23-17)24-21(27)15-6-4-14(2)5-7-15/h3-9,11,13H,1,10,12H2,2H3,(H,23,24,27)
InChIKeyXXLLDBGIZNCJJD-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.28
Rot. Bonds5

About 4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide

4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 20997475) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID20997475
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
SMILESC=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccc(C)cc4)n3)cc21
InChIInChI=1S/C22H19N3O3S/c1-3-10-25-18-11-16(8-9-19(18)28-12-20(25)26)17-13-29-22(23-17)24-21(27)15-6-4-14(2)5-7-15/h3-9,11,13H,1,10,12H2,2H3,(H,23,24,27)
InChIKeyXXLLDBGIZNCJJD-UHFFFAOYSA-N
XLogP4.28
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 21009055
4-chloro-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 20995425
4-chloro-N-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 22694411
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995409
3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 20997530
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 20995435
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide
CID 20997450
3-chloro-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 20997529
N-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 20997508
N-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 16876643
N-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 22694414
6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 20983955

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide (CID 20997475) is 4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide is C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccc(C)cc4)n3)cc21.
What is the InChIKey of 4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is XXLLDBGIZNCJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-3-10-25-18-11-16(8-9-19(18)28-12-20(25)26)17-13-29-22(23-17)24-21(27)15-6-4-14(2)5-7-15/h3-9,11,13H,1,10,12H2,2H3,(H,23,24,27).
What are the key properties of 4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide?
4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 405.48 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 20997475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).