N-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C15H22N2O2S — CID 115985787

IUPACN-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCCC(CSC)N(C)C(=O)C1CNc2ccccc2O1
InChIInChI=1S/C15H22N2O2S/c1-4-11(10-20-3)17(2)15(18)14-9-16-12-7-5-6-8-13(12)19-14/h5-8,11,14,16H,4,9-10H2,1-3H3
InChIKeyHSEBYYXWHLDJSQ-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.46
Rot. Bonds5

About N-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 115985787) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID115985787
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCCC(CSC)N(C)C(=O)C1CNc2ccccc2O1
InChIInChI=1S/C15H22N2O2S/c1-4-11(10-20-3)17(2)15(18)14-9-16-12-7-5-6-8-13(12)19-14/h5-8,11,14,16H,4,9-10H2,1-3H3
InChIKeyHSEBYYXWHLDJSQ-UHFFFAOYSA-N
XLogP2.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 112659382
N-(3,3-dimethylbutan-2-yl)-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 60940120
N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 113472799
2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid
CID 61158959
N-benzyl-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24690489
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43401469
N-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 60946313
(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 7020375
N-methyl-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 63207842
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one
CID 116550383
N-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24706737

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 115985787) is N-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is CCC(CSC)N(C)C(=O)C1CNc2ccccc2O1.
What is the InChIKey of N-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is HSEBYYXWHLDJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-4-11(10-20-3)17(2)15(18)14-9-16-12-7-5-6-8-13(12)19-14/h5-8,11,14,16H,4,9-10H2,1-3H3.
What are the key properties of N-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 294.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 115985787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).