2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide

C25H20N4O4S — CID 26002576

IUPAC2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)cc2NC1=O
InChIInChI=1S/C25H20N4O4S/c1-15-24(31)29-20-12-18(9-10-21(20)33-15)28-25(32)19-7-2-3-8-22(19)34-14-23(30)27-17-6-4-5-16(11-17)13-26/h2-12,15H,14H2,1H3,(H,27,30)(H,28,32)(H,29,31)/t15-/m0/s1
InChIKeyVGLGQVOLFABALD-HNNXBMFYSA-N
MW472.53 g/mol
LogP4.26
Rot. Bonds6

About 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide

2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide (PubChem CID 26002576) has the molecular formula C25H20N4O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide.

Molecular Properties

Compound Name2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
PubChem CID26002576
Molecular FormulaC25H20N4O4S
Molecular Weight472.53 g/mol
Exact Mass472.12
IUPAC Name2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)cc2NC1=O
InChIInChI=1S/C25H20N4O4S/c1-15-24(31)29-20-12-18(9-10-21(20)33-15)28-25(32)19-7-2-3-8-22(19)34-14-23(30)27-17-6-4-5-16(11-17)13-26/h2-12,15H,14H2,1H3,(H,27,30)(H,28,32)(H,29,31)/t15-/m0/s1
InChIKeyVGLGQVOLFABALD-HNNXBMFYSA-N
XLogP4.26
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide
CID 112760767
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-1-carboxamide
CID 41096038
2-hydroxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129767
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 112768763
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 46512551
N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 78773836
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
CID 78770136
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224561
2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17413196
2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 40810154
N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 9336970
2-(4-ethoxyphenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9146473

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide?
The IUPAC name of 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide (CID 26002576) is 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide.
What is the SMILES notation for 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide?
The canonical SMILES for 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide is C[C@@H]1Oc2ccc(NC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)cc2NC1=O.
What is the InChIKey of 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide?
The InChIKey is VGLGQVOLFABALD-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H20N4O4S/c1-15-24(31)29-20-12-18(9-10-21(20)33-15)28-25(32)19-7-2-3-8-22(19)34-14-23(30)27-17-6-4-5-16(11-17)13-26/h2-12,15H,14H2,1H3,(H,27,30)(H,28,32)(H,29,31)/t15-/m0/s1.
What are the key properties of 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide?
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide has a molecular weight of 472.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide is sourced from PubChem (CID 26002576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).