(2R,3S)-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]morpholine-3-carboxamide;hydrochloride

C17H24ClN3O3S — CID 120929063

IUPAC(2R,3S)-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]morpholine-3-carboxamide;hydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1cccc(C(=O)N2CCSCC2)c1.Cl
InChIInChI=1S/C17H23N3O3S.ClH/c1-12-15(18-5-8-23-12)16(21)19-14-4-2-3-13(11-14)17(22)20-6-9-24-10-7-20;/h2-4,11-12,15,18H,5-10H2,1H3,(H,19,21);1H/t12-,15+;/m1./s1
InChIKeyQNGQBABVEXHSNO-YLCXCWDSSA-N
MW385.92 g/mol
LogP1.61
Rot. Bonds3

About (2R,3S)-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]morpholine-3-carboxamide;hydrochloride

(2R,3S)-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]morpholine-3-carboxamide;hydrochloride (PubChem CID 120929063) has the molecular formula C17H24ClN3O3S and a molecular weight of 385.92 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]morpholine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]morpholine-3-carboxamide;hydrochloride
PubChem CID120929063
Molecular FormulaC17H24ClN3O3S
Molecular Weight385.92 g/mol
Exact Mass385.12
IUPAC Name(2R,3S)-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]morpholine-3-carboxamide;hydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1cccc(C(=O)N2CCSCC2)c1.Cl
InChIInChI=1S/C17H23N3O3S.ClH/c1-12-15(18-5-8-23-12)16(21)19-14-4-2-3-13(11-14)17(22)20-6-9-24-10-7-20;/h2-4,11-12,15,18H,5-10H2,1H3,(H,19,21);1H/t12-,15+;/m1./s1
InChIKeyQNGQBABVEXHSNO-YLCXCWDSSA-N
XLogP1.61
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-2-methyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]morpholine-3-carboxamide
CID 120940530
(2R,3S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylmorpholine-3-carboxamide
CID 120919732
N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 47289091
(2R,3S)-2-methyl-N-[3-(trifluoromethyl)phenyl]morpholine-3-carboxamide;hydrochloride
CID 120917101
(2R,3S)-2-methyl-N-[3-(morpholin-4-ylmethyl)phenyl]morpholine-3-carboxamide
CID 120939995
(2R,3S)-2-methyl-N-(3-nitrophenyl)morpholine-3-carboxamide
CID 120917022
(2R,3S)-2-methyl-N-[3-(trifluoromethoxy)phenyl]morpholine-3-carboxamide;hydrochloride
CID 120921232
(2R,3S)-2-methyl-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]morpholine-3-carboxamide
CID 120922893
(2R,3S)-N-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-methylmorpholine-3-carboxamide
CID 120939024
(2R,3S)-N-[3-[acetyl(methyl)amino]phenyl]-2-methylmorpholine-3-carboxamide
CID 120934367
(2R,3S)-N-(1-benzoylpiperidin-4-yl)-2-methylmorpholine-3-carboxamide
CID 120920249
2-amino-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]propanamide;hydrochloride
CID 119309623

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]morpholine-3-carboxamide;hydrochloride?
The IUPAC name of (2R,3S)-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]morpholine-3-carboxamide;hydrochloride (CID 120929063) is (2R,3S)-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]morpholine-3-carboxamide;hydrochloride.
What is the SMILES notation for (2R,3S)-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]morpholine-3-carboxamide;hydrochloride?
The canonical SMILES for (2R,3S)-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]morpholine-3-carboxamide;hydrochloride is C[C@H]1OCCN[C@@H]1C(=O)Nc1cccc(C(=O)N2CCSCC2)c1.Cl.
What is the InChIKey of (2R,3S)-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]morpholine-3-carboxamide;hydrochloride?
The InChIKey is QNGQBABVEXHSNO-YLCXCWDSSA-N. The full InChI is InChI=1S/C17H23N3O3S.ClH/c1-12-15(18-5-8-23-12)16(21)19-14-4-2-3-13(11-14)17(22)20-6-9-24-10-7-20;/h2-4,11-12,15,18H,5-10H2,1H3,(H,19,21);1H/t12-,15+;/m1./s1.
What are the key properties of (2R,3S)-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]morpholine-3-carboxamide;hydrochloride?
(2R,3S)-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]morpholine-3-carboxamide;hydrochloride has a molecular weight of 385.92 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]morpholine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120929063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).