(2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H18N2O3S — CID 8946622

IUPAC(2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)c2ccc(SC)cc2)c2ccccc2O1
InChIInChI=1S/C18H18N2O3S/c1-19-17(21)16-11-20(14-5-3-4-6-15(14)23-16)18(22)12-7-9-13(24-2)10-8-12/h3-10,16H,11H2,1-2H3,(H,19,21)/t16-/m1/s1
InChIKeyPIHFFVORPBFJJY-MRXNPFEDSA-N
MW342.42 g/mol
LogP2.56
Rot. Bonds3

About (2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8946622) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is (2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8946622
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name(2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)c2ccc(SC)cc2)c2ccccc2O1
InChIInChI=1S/C18H18N2O3S/c1-19-17(21)16-11-20(14-5-3-4-6-15(14)23-16)18(22)12-7-9-13(24-2)10-8-12/h3-10,16H,11H2,1-2H3,(H,19,21)/t16-/m1/s1
InChIKeyPIHFFVORPBFJJY-MRXNPFEDSA-N
XLogP2.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(4-tert-butylbenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945213
4-[4-(4-fluorophenoxy)benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24517999
(2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946371
(2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946146
(2R)-N-methyl-4-(4-phenylmethoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945926
(2R)-4-[4-(ethylsulfamoyl)benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946502
(2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945342
(2R)-4-[4-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946566
4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 133240191
(2R)-N-methyl-4-(4-methyl-3-sulfamoylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947265
(2R)-4-benzoyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 100595292
(2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40988010

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8946622) is (2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@H]1CN(C(=O)c2ccc(SC)cc2)c2ccccc2O1.
What is the InChIKey of (2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PIHFFVORPBFJJY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-19-17(21)16-11-20(14-5-3-4-6-15(14)23-16)18(22)12-7-9-13(24-2)10-8-12/h3-10,16H,11H2,1-2H3,(H,19,21)/t16-/m1/s1.
What are the key properties of (2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8946622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).