N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide

C19H20N2O3S — CID 20881665

IUPACN-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
SMILESCSc1ccc(CCNC(=O)CC2Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C19H20N2O3S/c1-25-14-8-6-13(7-9-14)10-11-20-18(22)12-17-19(23)21-15-4-2-3-5-16(15)24-17/h2-9,17H,10-12H2,1H3,(H,20,22)(H,21,23)
InChIKeyXZRKEHNEFRDYCA-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.86
Rot. Bonds6

About N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide

N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide (PubChem CID 20881665) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
PubChem CID20881665
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
SMILESCSc1ccc(CCNC(=O)CC2Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C19H20N2O3S/c1-25-14-8-6-13(7-9-14)10-11-20-18(22)12-17-19(23)21-15-4-2-3-5-16(15)24-17/h2-9,17H,10-12H2,1H3,(H,20,22)(H,21,23)
InChIKeyXZRKEHNEFRDYCA-UHFFFAOYSA-N
XLogP2.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-oxo-4H-1,4-benzoxazin-2-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 17488895
N-[2-(1H-imidazol-5-yl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 97496977
N-[(4-methoxyphenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 7481010
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 8948495
diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium
CID 8948490
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 97497016
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8868077
N-(2-morpholin-4-ylethyl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 92667177
N',N'-dibenzyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
CID 9226903
N-(6-methyl-2-pyridinyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75769936
4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid
CID 120528611
2-(3-oxo-4H-1,4-benzoxazin-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]acetamide
CID 59802846

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide (CID 20881665) is N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide.
What is the SMILES notation for N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The canonical SMILES for N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide is CSc1ccc(CCNC(=O)CC2Oc3ccccc3NC2=O)cc1.
What is the InChIKey of N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The InChIKey is XZRKEHNEFRDYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-25-14-8-6-13(7-9-14)10-11-20-18(22)12-17-19(23)21-15-4-2-3-5-16(15)24-17/h2-9,17H,10-12H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide has a molecular weight of 356.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide is sourced from PubChem (CID 20881665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).