2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone

C15H21NO4S — CID 125140010

IUPAC2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone
SMILESC[C@H]1CN(C(=O)CC2OCCCO2)C[C@@H](c2ccsc2)O1
InChIInChI=1S/C15H21NO4S/c1-11-8-16(9-13(20-11)12-3-6-21-10-12)14(17)7-15-18-4-2-5-19-15/h3,6,10-11,13,15H,2,4-5,7-9H2,1H3/t11-,13-/m0/s1
InChIKeyPGCCLGZJSZZISP-AAEUAGOBSA-N
MW311.40 g/mol
LogP2.19
Rot. Bonds3

About 2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone

2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone (PubChem CID 125140010) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone
PubChem CID125140010
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone
SMILESC[C@H]1CN(C(=O)CC2OCCCO2)C[C@@H](c2ccsc2)O1
InChIInChI=1S/C15H21NO4S/c1-11-8-16(9-13(20-11)12-3-6-21-10-12)14(17)7-15-18-4-2-5-19-15/h3,6,10-11,13,15H,2,4-5,7-9H2,1H3/t11-,13-/m0/s1
InChIKeyPGCCLGZJSZZISP-AAEUAGOBSA-N
XLogP2.19
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone with MolForge

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Related Compounds

2-(methylamino)-1-[(2R,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone
CID 124686454
1-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)ethanone
CID 167980764
2-amino-3-methyl-1-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)pentan-1-one
CID 119810944
[(2R,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]-[(2S)-morpholin-2-yl]methanone
CID 125135325
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(2S,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone
CID 99702636
[(2R,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 124694505
(3-aminocyclopentyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone
CID 119810914
N-(furan-2-ylmethyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide
CID 71919520
2-methyl-N-(pyridin-2-ylmethyl)-6-thiophen-3-ylmorpholine-4-carboxamide
CID 71919519
(9-amino-3-bicyclo[3.3.1]nonanyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone;hydrochloride
CID 120992573
(2R,6R)-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-6-thiophen-3-ylmorpholine-4-carboxamide
CID 97074965
2-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-6-thiophen-3-ylmorpholine-4-carboxamide
CID 71851920

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone?
The IUPAC name of 2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone (CID 125140010) is 2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone is C[C@H]1CN(C(=O)CC2OCCCO2)C[C@@H](c2ccsc2)O1.
What is the InChIKey of 2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone?
The InChIKey is PGCCLGZJSZZISP-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11-8-16(9-13(20-11)12-3-6-21-10-12)14(17)7-15-18-4-2-5-19-15/h3,6,10-11,13,15H,2,4-5,7-9H2,1H3/t11-,13-/m0/s1.
What are the key properties of 2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone?
2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone has a molecular weight of 311.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone is sourced from PubChem (CID 125140010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).