(2S)-2-benzylsulfanyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]propanamide

C19H17F3N2O3S — CID 95788670

IUPAC(2S)-2-benzylsulfanyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1cc(C(F)(F)F)cc2c1OCC(=O)N2
InChIInChI=1S/C19H17F3N2O3S/c1-11(28-10-12-5-3-2-4-6-12)18(26)24-15-8-13(19(20,21)22)7-14-17(15)27-9-16(25)23-14/h2-8,11H,9-10H2,1H3,(H,23,25)(H,24,26)/t11-/m0/s1
InChIKeyNZQWGXFURNEVHL-NSHDSACASA-N
MW410.42 g/mol
LogP4.30
Rot. Bonds5

About (2S)-2-benzylsulfanyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]propanamide

(2S)-2-benzylsulfanyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]propanamide (PubChem CID 95788670) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]propanamide
PubChem CID95788670
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name(2S)-2-benzylsulfanyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1cc(C(F)(F)F)cc2c1OCC(=O)N2
InChIInChI=1S/C19H17F3N2O3S/c1-11(28-10-12-5-3-2-4-6-12)18(26)24-15-8-13(19(20,21)22)7-14-17(15)27-9-16(25)23-14/h2-8,11H,9-10H2,1H3,(H,23,25)(H,24,26)/t11-/m0/s1
InChIKeyNZQWGXFURNEVHL-NSHDSACASA-N
XLogP4.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]propanamide (CID 95788670) is (2S)-2-benzylsulfanyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]propanamide is C[C@H](SCc1ccccc1)C(=O)Nc1cc(C(F)(F)F)cc2c1OCC(=O)N2.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]propanamide?
The InChIKey is NZQWGXFURNEVHL-NSHDSACASA-N. The full InChI is InChI=1S/C19H17F3N2O3S/c1-11(28-10-12-5-3-2-4-6-12)18(26)24-15-8-13(19(20,21)22)7-14-17(15)27-9-16(25)23-14/h2-8,11H,9-10H2,1H3,(H,23,25)(H,24,26)/t11-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]propanamide?
(2S)-2-benzylsulfanyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]propanamide has a molecular weight of 410.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]propanamide is sourced from PubChem (CID 95788670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).