2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide

C26H25N3O4S — CID 55670018

IUPAC2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)NC(C)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C26H25N3O4S/c1-16-7-10-19(11-8-16)28-25(31)15-34-23-6-4-3-5-20(23)26(32)27-17(2)18-9-12-22-21(13-18)29-24(30)14-33-22/h3-13,17H,14-15H2,1-2H3,(H,27,32)(H,28,31)(H,29,30)
InChIKeyOJKKQSYXWGKFPV-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.55
Rot. Bonds7

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

2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide (PubChem CID 55670018) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
PubChem CID55670018
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)NC(C)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C26H25N3O4S/c1-16-7-10-19(11-8-16)28-25(31)15-34-23-6-4-3-5-20(23)26(32)27-17(2)18-9-12-22-21(13-18)29-24(30)14-33-22/h3-13,17H,14-15H2,1-2H3,(H,27,32)(H,28,31)(H,29,30)
InChIKeyOJKKQSYXWGKFPV-UHFFFAOYSA-N
XLogP4.55
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969
N-[1-(3-chlorophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55334838
2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43063607
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990
2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 32969780
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
2-(2-methoxyethoxy)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 94022978
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
N-(4-methylphenyl)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344982
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide
CID 78794452
N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-thiophen-2-ylacetamide
CID 38960523
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide?
The IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide (CID 55670018) is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide.
What is the SMILES notation for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide?
The canonical SMILES for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide is Cc1ccc(NC(=O)CSc2ccccc2C(=O)NC(C)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide?
The InChIKey is OJKKQSYXWGKFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-16-7-10-19(11-8-16)28-25(31)15-34-23-6-4-3-5-20(23)26(32)27-17(2)18-9-12-22-21(13-18)29-24(30)14-33-22/h3-13,17H,14-15H2,1-2H3,(H,27,32)(H,28,31)(H,29,30).
What are the key properties of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide?
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide has a molecular weight of 475.57 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide is sourced from PubChem (CID 55670018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).