(2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride

C17H27ClN2O4S — CID 120934675

IUPAC(2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride
SMILESCOc1cc(CN(C)C(=O)[C@H]2NCCO[C@@H]2C)c(SC)cc1OC.Cl
InChIInChI=1S/C17H26N2O4S.ClH/c1-11-16(18-6-7-23-11)17(20)19(2)10-12-8-13(21-3)14(22-4)9-15(12)24-5;/h8-9,11,16,18H,6-7,10H2,1-5H3;1H/t11-,16+;/m1./s1
InChIKeyJODCMZZAQFXMJY-VAGBGMFXSA-N
MW390.93 g/mol
LogP2.18
Rot. Bonds6

About (2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride

(2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride (PubChem CID 120934675) has the molecular formula C17H27ClN2O4S and a molecular weight of 390.93 g/mol. Its IUPAC name is (2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride
PubChem CID120934675
Molecular FormulaC17H27ClN2O4S
Molecular Weight390.93 g/mol
Exact Mass390.14
IUPAC Name(2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride
SMILESCOc1cc(CN(C)C(=O)[C@H]2NCCO[C@@H]2C)c(SC)cc1OC.Cl
InChIInChI=1S/C17H26N2O4S.ClH/c1-11-16(18-6-7-23-11)17(20)19(2)10-12-8-13(21-3)14(22-4)9-15(12)24-5;/h8-9,11,16,18H,6-7,10H2,1-5H3;1H/t11-,16+;/m1./s1
InChIKeyJODCMZZAQFXMJY-VAGBGMFXSA-N
XLogP2.18
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.93
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S)-N-[(4-methoxyphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride
CID 120918260
(2R,3S)-N-[(2,4-difluorophenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide
CID 120921210
(2R,3S)-N-[(2-fluorophenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide
CID 120918482
(2R,3S)-N-[(6-methoxynaphthalen-2-yl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride
CID 120919622
(2R,3S)-N-[(2-bromophenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride
CID 120918331
(2R,3S)-N,2-dimethyl-N-[(4-methylphenyl)methyl]morpholine-3-carboxamide;hydrochloride
CID 120918446
3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119800594
(2R,3S)-N,2-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]morpholine-3-carboxamide;dihydrochloride
CID 120938273
(2R,3S)-N,2-dimethyl-N-[(3-methylphenyl)methyl]morpholine-3-carboxamide
CID 120923405
(2R,3S)-N,2-dimethyl-N-[(2-morpholin-4-ylphenyl)methyl]morpholine-3-carboxamide;dihydrochloride
CID 120938281
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylmorpholine-3-carboxamide;hydrochloride
CID 119690480
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119800610

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride?
The IUPAC name of (2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride (CID 120934675) is (2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride.
What is the SMILES notation for (2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride?
The canonical SMILES for (2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride is COc1cc(CN(C)C(=O)[C@H]2NCCO[C@@H]2C)c(SC)cc1OC.Cl.
What is the InChIKey of (2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride?
The InChIKey is JODCMZZAQFXMJY-VAGBGMFXSA-N. The full InChI is InChI=1S/C17H26N2O4S.ClH/c1-11-16(18-6-7-23-11)17(20)19(2)10-12-8-13(21-3)14(22-4)9-15(12)24-5;/h8-9,11,16,18H,6-7,10H2,1-5H3;1H/t11-,16+;/m1./s1.
What are the key properties of (2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride?
(2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride has a molecular weight of 390.93 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120934675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).