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

C13H22F3N3OS — CID 66421836

IUPAC2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
SMILESO=C(CC1CSCCN1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H22F3N3OS/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)
InChIKeyOWKQUMVWPVHMKX-UHFFFAOYSA-N
MW325.40 g/mol
LogP1.08
Rot. Bonds5

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

2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide (PubChem CID 66421836) has the molecular formula C13H22F3N3OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
PubChem CID66421836
Molecular FormulaC13H22F3N3OS
Molecular Weight325.40 g/mol
Exact Mass325.14
IUPAC Name2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
SMILESO=C(CC1CSCCN1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H22F3N3OS/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)
InChIKeyOWKQUMVWPVHMKX-UHFFFAOYSA-N
XLogP1.08
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of 2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide (CID 66421836) is 2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for 2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide is 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?
The InChIKey is OWKQUMVWPVHMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3OS/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).
What are the key properties of 2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide?
2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 325.40 g/mol, XLogP of 1.08, 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 is sourced from PubChem (CID 66421836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).