2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride

C13H24Cl2F3N3OS — CID 119941343

IUPAC2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H22F3N3OS.2ClH/c14-13(15,16)9-19-3-1-10(7-19)6-18-12(20)5-11-8-21-4-2-17-11;;/h10-11,17H,1-9H2,(H,18,20);2*1H
InChIKeyWTVFTQIRGTWYJW-UHFFFAOYSA-N
MW398.32 g/mol
LogP1.93
Rot. Bonds5

About 2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride

2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride (PubChem CID 119941343) has the molecular formula C13H24Cl2F3N3OS and a molecular weight of 398.32 g/mol. Its IUPAC name is 2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride
PubChem CID119941343
Molecular FormulaC13H24Cl2F3N3OS
Molecular Weight398.32 g/mol
Exact Mass397.10
IUPAC Name2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H22F3N3OS.2ClH/c14-13(15,16)9-19-3-1-10(7-19)6-18-12(20)5-11-8-21-4-2-17-11;;/h10-11,17H,1-9H2,(H,18,20);2*1H
InChIKeyWTVFTQIRGTWYJW-UHFFFAOYSA-N
XLogP1.93
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride?
The IUPAC name of 2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride (CID 119941343) is 2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride?
The canonical SMILES for 2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride is Cl.Cl.O=C(CC1CSCCN1)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride?
The InChIKey is WTVFTQIRGTWYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3OS.2ClH/c14-13(15,16)9-19-3-1-10(7-19)6-18-12(20)5-11-8-21-4-2-17-11;;/h10-11,17H,1-9H2,(H,18,20);2*1H.
What are the key properties of 2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride?
2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride has a molecular weight of 398.32 g/mol, XLogP of 1.93, 5 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-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride is sourced from PubChem (CID 119941343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).