(2S)-4-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H18F2N2O3S — CID 8947278

IUPAC(2S)-4-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)CCSc2ccc(F)c(F)c2)c2ccccc2O1
InChIInChI=1S/C19H18F2N2O3S/c1-22-19(25)17-11-23(15-4-2-3-5-16(15)26-17)18(24)8-9-27-12-6-7-13(20)14(21)10-12/h2-7,10,17H,8-9,11H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyROYSRNAVGYMGBX-KRWDZBQOSA-N
MW392.43 g/mol
LogP2.99
Rot. Bonds5

About (2S)-4-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8947278) has the molecular formula C19H18F2N2O3S and a molecular weight of 392.43 g/mol. Its IUPAC name is (2S)-4-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8947278
Molecular FormulaC19H18F2N2O3S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name(2S)-4-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)CCSc2ccc(F)c(F)c2)c2ccccc2O1
InChIInChI=1S/C19H18F2N2O3S/c1-22-19(25)17-11-23(15-4-2-3-5-16(15)26-17)18(24)8-9-27-12-6-7-13(20)14(21)10-12/h2-7,10,17H,8-9,11H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyROYSRNAVGYMGBX-KRWDZBQOSA-N
XLogP2.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946713
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
(2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946622
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate
CID 8947217
(2S)-N-methyl-4-[3-(4-propan-2-ylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51958458
(2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945725
(2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945665
(2S)-4-[4-(4-methoxyphenoxy)butanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946726
(2S)-4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947227
(2R)-4-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946308
2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid
CID 25486754

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8947278) is (2S)-4-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)CCSc2ccc(F)c(F)c2)c2ccccc2O1.
What is the InChIKey of (2S)-4-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ROYSRNAVGYMGBX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18F2N2O3S/c1-22-19(25)17-11-23(15-4-2-3-5-16(15)26-17)18(24)8-9-27-12-6-7-13(20)14(21)10-12/h2-7,10,17H,8-9,11H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of (2S)-4-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8947278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).