(2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H26N2O2S — CID 125177462

IUPAC(2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN1C[C@@H](C(=O)NCCSC2CCCCC2)Oc2ccccc21
InChIInChI=1S/C18H26N2O2S/c1-20-13-17(22-16-10-6-5-9-15(16)20)18(21)19-11-12-23-14-7-3-2-4-8-14/h5-6,9-10,14,17H,2-4,7-8,11-13H2,1H3,(H,19,21)/t17-/m0/s1
InChIKeyQCVMOSSPUDFSTM-KRWDZBQOSA-N
MW334.48 g/mol
LogP3.07
Rot. Bonds5

About (2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125177462) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is (2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125177462
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC Name(2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN1C[C@@H](C(=O)NCCSC2CCCCC2)Oc2ccccc21
InChIInChI=1S/C18H26N2O2S/c1-20-13-17(22-16-10-6-5-9-15(16)20)18(21)19-11-12-23-14-7-3-2-4-8-14/h5-6,9-10,14,17H,2-4,7-8,11-13H2,1H3,(H,19,21)/t17-/m0/s1
InChIKeyQCVMOSSPUDFSTM-KRWDZBQOSA-N
XLogP3.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100507831
N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133161839
(2R)-N-(2-cyclopentylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 125052140
6-chloro-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133187089
4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199792
N-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 163392818
(2R)-4-methyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125170393
N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 74249393
4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 74250922
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 10546174
N-(2-cyclopentylsulfanylethyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 75414529
4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132660185

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125177462) is (2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CN1C[C@@H](C(=O)NCCSC2CCCCC2)Oc2ccccc21.
What is the InChIKey of (2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QCVMOSSPUDFSTM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-20-13-17(22-16-10-6-5-9-15(16)20)18(21)19-11-12-23-14-7-3-2-4-8-14/h5-6,9-10,14,17H,2-4,7-8,11-13H2,1H3,(H,19,21)/t17-/m0/s1.
What are the key properties of (2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 334.48 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125177462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).