3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide

C23H18N4O5S — CID 20995483

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
SMILESCC1Oc2ccc(-c3csc(NC(=O)CCN4C(=O)c5ccccc5C4=O)n3)cc2NC1=O
InChIInChI=1S/C23H18N4O5S/c1-12-20(29)24-16-10-13(6-7-18(16)32-12)17-11-33-23(25-17)26-19(28)8-9-27-21(30)14-4-2-3-5-15(14)22(27)31/h2-7,10-12H,8-9H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyVSLWWYBYFVQRIO-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.15
Rot. Bonds5

About 3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide

3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide (PubChem CID 20995483) has the molecular formula C23H18N4O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
PubChem CID20995483
Molecular FormulaC23H18N4O5S
Molecular Weight462.49 g/mol
Exact Mass462.10
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
SMILESCC1Oc2ccc(-c3csc(NC(=O)CCN4C(=O)c5ccccc5C4=O)n3)cc2NC1=O
InChIInChI=1S/C23H18N4O5S/c1-12-20(29)24-16-10-13(6-7-18(16)32-12)17-11-33-23(25-17)26-19(28)8-9-27-21(30)14-4-2-3-5-15(14)22(27)31/h2-7,10-12H,8-9H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyVSLWWYBYFVQRIO-UHFFFAOYSA-N
XLogP3.15
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 82033953
3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 21001957
N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]methanesulfonamide
CID 42227420
6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116968053
4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide
CID 39072716
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4791353
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 19197319
3-(1,3-dioxoisoindol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 55722660
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)propanamide
CID 18089660
N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide
CID 146021892
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1193133
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4791355

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide (CID 20995483) is 3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide is CC1Oc2ccc(-c3csc(NC(=O)CCN4C(=O)c5ccccc5C4=O)n3)cc2NC1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is VSLWWYBYFVQRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S/c1-12-20(29)24-16-10-13(6-7-18(16)32-12)17-11-33-23(25-17)26-19(28)8-9-27-21(30)14-4-2-3-5-15(14)22(27)31/h2-7,10-12H,8-9H2,1H3,(H,24,29)(H,25,26,28).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide?
3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 462.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 20995483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).