2-thiomorpholin-3-yl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride

C16H22ClF3N2O2S — CID 119937740

IUPAC2-thiomorpholin-3-yl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride
SMILESCC(NC(=O)CC1CSCCN1)c1ccc(OCC(F)(F)F)cc1.Cl
InChIInChI=1S/C16H21F3N2O2S.ClH/c1-11(21-15(22)8-13-9-24-7-6-20-13)12-2-4-14(5-3-12)23-10-16(17,18)19;/h2-5,11,13,20H,6-10H2,1H3,(H,21,22);1H
InChIKeyUHPDJBYZLZELKH-UHFFFAOYSA-N
MW398.88 g/mol
LogP3.32
Rot. Bonds6

About 2-thiomorpholin-3-yl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride

2-thiomorpholin-3-yl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride (PubChem CID 119937740) has the molecular formula C16H22ClF3N2O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is 2-thiomorpholin-3-yl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-thiomorpholin-3-yl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride
PubChem CID119937740
Molecular FormulaC16H22ClF3N2O2S
Molecular Weight398.88 g/mol
Exact Mass398.10
IUPAC Name2-thiomorpholin-3-yl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride
SMILESCC(NC(=O)CC1CSCCN1)c1ccc(OCC(F)(F)F)cc1.Cl
InChIInChI=1S/C16H21F3N2O2S.ClH/c1-11(21-15(22)8-13-9-24-7-6-20-13)12-2-4-14(5-3-12)23-10-16(17,18)19;/h2-5,11,13,20H,6-10H2,1H3,(H,21,22);1H
InChIKeyUHPDJBYZLZELKH-UHFFFAOYSA-N
XLogP3.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide
CID 119938284
N-[1-(4-bromophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66420296
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935675
N-(1-naphthalen-2-ylethyl)-2-thiomorpholin-3-ylacetamide
CID 119935410
2-(cyclopropylmethylamino)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride
CID 119748722
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66421239
N-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938023
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119937616
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935893
N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide
CID 119937198
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 81372204
N-[(1S)-1-(3-bromophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 81375971

Frequently Asked Questions

What is the IUPAC name of 2-thiomorpholin-3-yl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride?
The IUPAC name of 2-thiomorpholin-3-yl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride (CID 119937740) is 2-thiomorpholin-3-yl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride.
What is the SMILES notation for 2-thiomorpholin-3-yl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride?
The canonical SMILES for 2-thiomorpholin-3-yl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride is CC(NC(=O)CC1CSCCN1)c1ccc(OCC(F)(F)F)cc1.Cl.
What is the InChIKey of 2-thiomorpholin-3-yl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride?
The InChIKey is UHPDJBYZLZELKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2S.ClH/c1-11(21-15(22)8-13-9-24-7-6-20-13)12-2-4-14(5-3-12)23-10-16(17,18)19;/h2-5,11,13,20H,6-10H2,1H3,(H,21,22);1H.
What are the key properties of 2-thiomorpholin-3-yl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride?
2-thiomorpholin-3-yl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride has a molecular weight of 398.88 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiomorpholin-3-yl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride is sourced from PubChem (CID 119937740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).