[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C25H25N3O5S — CID 27791500

IUPAC[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC(=O)N(c1nc(COC(=O)CCN2C(=O)COc3ccccc32)cs1)c1ccc(C)cc1C
InChIInChI=1S/C25H25N3O5S/c1-16-8-9-20(17(2)12-16)28(18(3)29)25-26-19(15-34-25)13-33-24(31)10-11-27-21-6-4-5-7-22(21)32-14-23(27)30/h4-9,12,15H,10-11,13-14H2,1-3H3
InChIKeyGXGSRQGTNOWGMG-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.30
Rot. Bonds7

About [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 27791500) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID27791500
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC(=O)N(c1nc(COC(=O)CCN2C(=O)COc3ccccc32)cs1)c1ccc(C)cc1C
InChIInChI=1S/C25H25N3O5S/c1-16-8-9-20(17(2)12-16)28(18(3)29)25-26-19(15-34-25)13-33-24(31)10-11-27-21-6-4-5-7-22(21)32-14-23(27)30/h4-9,12,15H,10-11,13-14H2,1-3H3
InChIKeyGXGSRQGTNOWGMG-UHFFFAOYSA-N
XLogP4.30
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 35622961
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737415
4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851559
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737557
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate
CID 7797118
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate
CID 8550219
N-(2,4-dimethylphenyl)-N-[4-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 52728153
N-(2,4-dimethylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191692
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
N-[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 55578087
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55509892
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825588

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 27791500) is [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is CC(=O)N(c1nc(COC(=O)CCN2C(=O)COc3ccccc32)cs1)c1ccc(C)cc1C.
What is the InChIKey of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is GXGSRQGTNOWGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-16-8-9-20(17(2)12-16)28(18(3)29)25-26-19(15-34-25)13-33-24(31)10-11-27-21-6-4-5-7-22(21)32-14-23(27)30/h4-9,12,15H,10-11,13-14H2,1-3H3.
What are the key properties of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 479.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 27791500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).