(2R,3S)-N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride

C16H21ClN2O2S — CID 120931572

IUPAC(2R,3S)-N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
SMILESCC(NC(=O)[C@H]1NCCO[C@@H]1C)c1cc2ccccc2s1.Cl
InChIInChI=1S/C16H20N2O2S.ClH/c1-10(14-9-12-5-3-4-6-13(12)21-14)18-16(19)15-11(2)20-8-7-17-15;/h3-6,9-11,15,17H,7-8H2,1-2H3,(H,18,19);1H/t10?,11-,15+;/m1./s1
InChIKeyKVYDCQPPDLXHMV-MNLMCUQNSA-N
MW340.88 g/mol
LogP2.88
Rot. Bonds3

About (2R,3S)-N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride

(2R,3S)-N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride (PubChem CID 120931572) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is (2R,3S)-N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
PubChem CID120931572
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC Name(2R,3S)-N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
SMILESCC(NC(=O)[C@H]1NCCO[C@@H]1C)c1cc2ccccc2s1.Cl
InChIInChI=1S/C16H20N2O2S.ClH/c1-10(14-9-12-5-3-4-6-13(12)21-14)18-16(19)15-11(2)20-8-7-17-15;/h3-6,9-11,15,17H,7-8H2,1-2H3,(H,18,19);1H/t10?,11-,15+;/m1./s1
InChIKeyKVYDCQPPDLXHMV-MNLMCUQNSA-N
XLogP2.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-N-[1-(1-benzofuran-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120919673
(2R,3S)-2-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]morpholine-3-carboxamide
CID 120918965
(2R,3S)-N-[1-(4-bromophenyl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120928221
(2R,3S)-N-(1,3-benzothiazol-2-yl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120917220
(2R,3S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120934105
(2R,3S)-N-[1-(2,4-difluorophenyl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120918983
(2R,3S)-N-[1-(2,3-dichlorophenyl)ethyl]-2-methylmorpholine-3-carboxamide
CID 120933721
(2R,3S)-N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride
CID 120941258
(2R,3S)-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120931705
(2R,3S)-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120935110
(2R,3S)-2-methyl-N-(4-methyl-4-phenylpentan-2-yl)morpholine-3-carboxamide
CID 120928521
(2R,3S)-N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-methylmorpholine-3-carboxamide
CID 120924044

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride?
The IUPAC name of (2R,3S)-N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride (CID 120931572) is (2R,3S)-N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride.
What is the SMILES notation for (2R,3S)-N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride?
The canonical SMILES for (2R,3S)-N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride is CC(NC(=O)[C@H]1NCCO[C@@H]1C)c1cc2ccccc2s1.Cl.
What is the InChIKey of (2R,3S)-N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride?
The InChIKey is KVYDCQPPDLXHMV-MNLMCUQNSA-N. The full InChI is InChI=1S/C16H20N2O2S.ClH/c1-10(14-9-12-5-3-4-6-13(12)21-14)18-16(19)15-11(2)20-8-7-17-15;/h3-6,9-11,15,17H,7-8H2,1-2H3,(H,18,19);1H/t10?,11-,15+;/m1./s1.
What are the key properties of (2R,3S)-N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride?
(2R,3S)-N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride has a molecular weight of 340.88 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120931572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).