N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

C20H21FN2O3S — CID 18132131

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC1Oc2ccccc2N(CC(=O)NCCSCc2ccccc2F)C1=O
InChIInChI=1S/C20H21FN2O3S/c1-14-20(25)23(17-8-4-5-9-18(17)26-14)12-19(24)22-10-11-27-13-15-6-2-3-7-16(15)21/h2-9,14H,10-13H2,1H3,(H,22,24)
InChIKeyRGSGRPWXEWJGDB-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.99
Rot. Bonds7

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 18132131) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID18132131
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC1Oc2ccccc2N(CC(=O)NCCSCc2ccccc2F)C1=O
InChIInChI=1S/C20H21FN2O3S/c1-14-20(25)23(17-8-4-5-9-18(17)26-14)12-19(24)22-10-11-27-13-15-6-2-3-7-16(15)21/h2-9,14H,10-13H2,1H3,(H,22,24)
InChIKeyRGSGRPWXEWJGDB-UHFFFAOYSA-N
XLogP2.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide 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

N-(2-benzylsulfanylethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132115
N-butyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132070
N-[2-(methylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119502456
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 18132156
N-[2-(ethylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119507397
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-prop-2-enylacetamide
CID 7437477
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 51535849
N-(3-butoxypropyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 43037553
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 9365776
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
N-(2-amino-2-phenylethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119528686

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 18132131) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is CC1Oc2ccccc2N(CC(=O)NCCSCc2ccccc2F)C1=O.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is RGSGRPWXEWJGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-14-20(25)23(17-8-4-5-9-18(17)26-14)12-19(24)22-10-11-27-13-15-6-2-3-7-16(15)21/h2-9,14H,10-13H2,1H3,(H,22,24).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 388.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 18132131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).