(2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride

C16H25ClN2O2S — CID 120919526

IUPAC(2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride
SMILESCc1ccc(CSCCNC(=O)[C@H]2NCCO[C@@H]2C)cc1.Cl
InChIInChI=1S/C16H24N2O2S.ClH/c1-12-3-5-14(6-4-12)11-21-10-8-18-16(19)15-13(2)20-9-7-17-15;/h3-6,13,15,17H,7-11H2,1-2H3,(H,18,19);1H/t13-,15+;/m1./s1
InChIKeySCOADGOTLDKABI-PBCQUBLHSA-N
MW344.91 g/mol
LogP2.14
Rot. Bonds6

About (2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride

(2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride (PubChem CID 120919526) has the molecular formula C16H25ClN2O2S and a molecular weight of 344.91 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride
PubChem CID120919526
Molecular FormulaC16H25ClN2O2S
Molecular Weight344.91 g/mol
Exact Mass344.13
IUPAC Name(2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride
SMILESCc1ccc(CSCCNC(=O)[C@H]2NCCO[C@@H]2C)cc1.Cl
InChIInChI=1S/C16H24N2O2S.ClH/c1-12-3-5-14(6-4-12)11-21-10-8-18-16(19)15-13(2)20-9-7-17-15;/h3-6,13,15,17H,7-11H2,1-2H3,(H,18,19);1H/t13-,15+;/m1./s1
InChIKeySCOADGOTLDKABI-PBCQUBLHSA-N
XLogP2.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-methyl-N-[2-(3-methylphenyl)ethyl]morpholine-3-carboxamide;hydrochloride
CID 120927296
(2R,3S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120918311
(2R,3S)-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120925276
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide
CID 119271907
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 78804949
(2R,3S)-N-(2-aminoethyl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 131186208
(2R,3S)-N-benzyl-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120916874
(2R,3S)-2-methyl-N-[2-(4-methylphenoxy)propyl]morpholine-3-carboxamide
CID 120924570
(2R,3S)-N-[(2,4-dimethylphenyl)methyl]-2-methylmorpholine-3-carboxamide
CID 120923132
(2R,3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120932530
(2R,3S)-N,2-dimethyl-N-[(4-methylphenyl)methyl]morpholine-3-carboxamide;hydrochloride
CID 120918446
N-ethyl-2-methylmorpholine-3-carboxamide
CID 131071311

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride?
The IUPAC name of (2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride (CID 120919526) is (2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride.
What is the SMILES notation for (2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride?
The canonical SMILES for (2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride is Cc1ccc(CSCCNC(=O)[C@H]2NCCO[C@@H]2C)cc1.Cl.
What is the InChIKey of (2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride?
The InChIKey is SCOADGOTLDKABI-PBCQUBLHSA-N. The full InChI is InChI=1S/C16H24N2O2S.ClH/c1-12-3-5-14(6-4-12)11-21-10-8-18-16(19)15-13(2)20-9-7-17-15;/h3-6,13,15,17H,7-11H2,1-2H3,(H,18,19);1H/t13-,15+;/m1./s1.
What are the key properties of (2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride?
(2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride has a molecular weight of 344.91 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120919526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).