(2R,3S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylmorpholine-3-carboxamide

C15H20N2O2S2 — CID 120919732

IUPAC(2R,3S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylmorpholine-3-carboxamide
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C15H20N2O2S2/c1-10-13(16-5-6-19-10)14(18)17-12-4-2-3-11(9-12)15-20-7-8-21-15/h2-4,9-10,13,15-16H,5-8H2,1H3,(H,17,18)/t10-,13+/m1/s1
InChIKeySCWRXFHSHUZEDV-MFKMUULPSA-N
MW324.47 g/mol
LogP2.48
Rot. Bonds3

About (2R,3S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylmorpholine-3-carboxamide

(2R,3S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylmorpholine-3-carboxamide (PubChem CID 120919732) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is (2R,3S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylmorpholine-3-carboxamide
PubChem CID120919732
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name(2R,3S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylmorpholine-3-carboxamide
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C15H20N2O2S2/c1-10-13(16-5-6-19-10)14(18)17-12-4-2-3-11(9-12)15-20-7-8-21-15/h2-4,9-10,13,15-16H,5-8H2,1H3,(H,17,18)/t10-,13+/m1/s1
InChIKeySCWRXFHSHUZEDV-MFKMUULPSA-N
XLogP2.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-dithiolan-2-yl)phenyl]morpholine-2-carboxamide
CID 119692150
(2R,3S)-2-methyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]morpholine-3-carboxamide
CID 120940530
(2R,3S)-2-methyl-N-(3-nitrophenyl)morpholine-3-carboxamide
CID 120917022
(2R,3S)-2-methyl-N-[3-(trifluoromethyl)phenyl]morpholine-3-carboxamide;hydrochloride
CID 120917101
(2R,3S)-N-[3-[acetyl(methyl)amino]phenyl]-2-methylmorpholine-3-carboxamide
CID 120934367
(2R,3S)-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]morpholine-3-carboxamide;hydrochloride
CID 120929063
(2R,3S)-2-methyl-N-[3-[methyl(propan-2-yl)amino]phenyl]morpholine-3-carboxamide
CID 120941563
(2R,3S)-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]morpholine-3-carboxamide
CID 120928654
(2R,3S)-N-[3-(1-methoxyethyl)phenyl]-2-methylmorpholine-3-carboxamide
CID 120930391
(2R,3S)-2-methyl-N-[3-(morpholin-4-ylmethyl)phenyl]morpholine-3-carboxamide
CID 120939995
(2R,3S)-N-(4-acetamidophenyl)-2-methylmorpholine-3-carboxamide
CID 120916743
(2R,3S)-2-methyl-N-[3-(trifluoromethoxy)phenyl]morpholine-3-carboxamide;hydrochloride
CID 120921232

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylmorpholine-3-carboxamide?
The IUPAC name of (2R,3S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylmorpholine-3-carboxamide (CID 120919732) is (2R,3S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylmorpholine-3-carboxamide.
What is the SMILES notation for (2R,3S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylmorpholine-3-carboxamide?
The canonical SMILES for (2R,3S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylmorpholine-3-carboxamide is C[C@H]1OCCN[C@@H]1C(=O)Nc1cccc(C2SCCS2)c1.
What is the InChIKey of (2R,3S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylmorpholine-3-carboxamide?
The InChIKey is SCWRXFHSHUZEDV-MFKMUULPSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-10-13(16-5-6-19-10)14(18)17-12-4-2-3-11(9-12)15-20-7-8-21-15/h2-4,9-10,13,15-16H,5-8H2,1H3,(H,17,18)/t10-,13+/m1/s1.
What are the key properties of (2R,3S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylmorpholine-3-carboxamide?
(2R,3S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylmorpholine-3-carboxamide has a molecular weight of 324.47 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylmorpholine-3-carboxamide is sourced from PubChem (CID 120919732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).