N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C14H20N2O3S — CID 106247663

IUPACN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCSCC(C)(O)CNC(=O)C1CNc2ccccc2O1
InChIInChI=1S/C14H20N2O3S/c1-14(18,9-20-2)8-16-13(17)12-7-15-10-5-3-4-6-11(10)19-12/h3-6,12,15,18H,7-9H2,1-2H3,(H,16,17)
InChIKeyZPGPVGVKGJIVAC-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.09
Rot. Bonds5

About N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 106247663) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID106247663
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCSCC(C)(O)CNC(=O)C1CNc2ccccc2O1
InChIInChI=1S/C14H20N2O3S/c1-14(18,9-20-2)8-16-13(17)12-7-15-10-5-3-4-6-11(10)19-12/h3-6,12,15,18H,7-9H2,1-2H3,(H,16,17)
InChIKeyZPGPVGVKGJIVAC-UHFFFAOYSA-N
XLogP1.09
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-hydroxy-2,2-dimethylbutyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 106147903
N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43242556
tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate
CID 67626027
N-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24706737
N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 113472799
N-(1-hydroxy-2-methylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43500038
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 106176392
N-(cyclobutylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43298737
4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid
CID 62047956
N-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 106416776
N-[(3-fluorophenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43123311

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 106247663) is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is CSCC(C)(O)CNC(=O)C1CNc2ccccc2O1.
What is the InChIKey of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZPGPVGVKGJIVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-14(18,9-20-2)8-16-13(17)12-7-15-10-5-3-4-6-11(10)19-12/h3-6,12,15,18H,7-9H2,1-2H3,(H,16,17).
What are the key properties of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 296.39 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 106247663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).