(2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H16F2N2O3S — CID 8946713

IUPAC(2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)CSc2cc(F)ccc2F)c2ccccc2O1
InChIInChI=1S/C18H16F2N2O3S/c1-21-18(24)15-9-22(13-4-2-3-5-14(13)25-15)17(23)10-26-16-8-11(19)6-7-12(16)20/h2-8,15H,9-10H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyWJQGJZZQBQTWDF-HNNXBMFYSA-N
MW378.40 g/mol
LogP2.60
Rot. Bonds4

About (2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8946713) has the molecular formula C18H16F2N2O3S and a molecular weight of 378.40 g/mol. Its IUPAC name is (2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8946713
Molecular FormulaC18H16F2N2O3S
Molecular Weight378.40 g/mol
Exact Mass378.08
IUPAC Name(2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)CSc2cc(F)ccc2F)c2ccccc2O1
InChIInChI=1S/C18H16F2N2O3S/c1-21-18(24)15-9-22(13-4-2-3-5-14(13)25-15)17(23)10-26-16-8-11(19)6-7-12(16)20/h2-8,15H,9-10H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyWJQGJZZQBQTWDF-HNNXBMFYSA-N
XLogP2.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide 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

2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid
CID 25486754
(2S)-4-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947278
(2R)-4-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946308
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
N-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 167903774
(2R)-4-(2-cyclopentylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945354
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 47015847
(2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41095791
4-(2,2-diphenylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616396
(2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945483
(2S)-N-methyl-4-[3-(4-propan-2-ylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51958458

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8946713) is (2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)CSc2cc(F)ccc2F)c2ccccc2O1.
What is the InChIKey of (2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is WJQGJZZQBQTWDF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16F2N2O3S/c1-21-18(24)15-9-22(13-4-2-3-5-14(13)25-15)17(23)10-26-16-8-11(19)6-7-12(16)20/h2-8,15H,9-10H2,1H3,(H,21,24)/t15-/m0/s1.
What are the key properties of (2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 378.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8946713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).