3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide

C18H17FN2O3S — CID 9146076

IUPAC3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
SMILESC[C@@H]1Oc2ccc(NC(=O)CCSc3ccc(F)cc3)cc2NC1=O
InChIInChI=1S/C18H17FN2O3S/c1-11-18(23)21-15-10-13(4-7-16(15)24-11)20-17(22)8-9-25-14-5-2-12(19)3-6-14/h2-7,10-11H,8-9H2,1H3,(H,20,22)(H,21,23)/t11-/m0/s1
InChIKeyJXBPAPGLCPPIRH-NSHDSACASA-N
MW360.41 g/mol
LogP3.67
Rot. Bonds5

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

3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide (PubChem CID 9146076) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
PubChem CID9146076
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
SMILESC[C@@H]1Oc2ccc(NC(=O)CCSc3ccc(F)cc3)cc2NC1=O
InChIInChI=1S/C18H17FN2O3S/c1-11-18(23)21-15-10-13(4-7-16(15)24-11)20-17(22)8-9-25-14-5-2-12(19)3-6-14/h2-7,10-11H,8-9H2,1H3,(H,20,22)(H,21,23)/t11-/m0/s1
InChIKeyJXBPAPGLCPPIRH-NSHDSACASA-N
XLogP3.67
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 9145471
3-(4-fluorophenyl)sulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 9145505
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
4-fluoro-N-[2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-2-oxoethyl]benzamide
CID 46674146
4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119273981
2-(4-ethoxyphenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9146473
2-(2-fluorophenyl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145610
3-(cyclopropylamino)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 60867993
3-(4-ethylphenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 84938811
4-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide
CID 51958466
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(2-methylphenyl)propanamide
CID 110778176

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide (CID 9146076) is 3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide is C[C@@H]1Oc2ccc(NC(=O)CCSc3ccc(F)cc3)cc2NC1=O.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide?
The InChIKey is JXBPAPGLCPPIRH-NSHDSACASA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-11-18(23)21-15-10-13(4-7-16(15)24-11)20-17(22)8-9-25-14-5-2-12(19)3-6-14/h2-7,10-11H,8-9H2,1H3,(H,20,22)(H,21,23)/t11-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide?
3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide has a molecular weight of 360.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide is sourced from PubChem (CID 9146076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).