N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide

C12H21F3N2O2S — CID 82908720

IUPACN-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)C1CSCCN1
InChIInChI=1S/C12H21F3N2O2S/c1-2-19-6-3-5-17(9-12(13,14)15)11(18)10-8-20-7-4-16-10/h10,16H,2-9H2,1H3
InChIKeyIONVALQXLXWBRA-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.51
Rot. Bonds7

About N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide

N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide (PubChem CID 82908720) has the molecular formula C12H21F3N2O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide
PubChem CID82908720
Molecular FormulaC12H21F3N2O2S
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC NameN-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)C1CSCCN1
InChIInChI=1S/C12H21F3N2O2S/c1-2-19-6-3-5-17(9-12(13,14)15)11(18)10-8-20-7-4-16-10/h10,16H,2-9H2,1H3
InChIKeyIONVALQXLXWBRA-UHFFFAOYSA-N
XLogP1.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-oxo-N-propan-2-yl-4-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide
CID 53383071
(2R)-5-methylsulfanyl-N-[3-(trifluoromethoxy)propyl]piperidine-2-carboxamide
CID 167035017
N-[4-oxo-2,2-bis(trifluoromethyl)-1,3-thiazinan-5-yl]acetamide
CID 21828903
N-[3-methyl-4-oxo-2,2-bis(trifluoromethyl)-1,3-thiazinan-5-yl]acetamide
CID 21828904
N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
CID 54871732
N-(3-methoxypropyl)-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]acetamide
CID 55650484
(2S)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61165667
3-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-2-one
CID 63601242
3,6-Dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-2,5-dione
CID 64873279
N-[2-(dimethylamino)-2-oxoethyl]-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66420075
N-(3-ethoxypropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66421851
N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66422455

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide (CID 82908720) is N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide is CCOCCCN(CC(F)(F)F)C(=O)C1CSCCN1.
What is the InChIKey of N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide?
The InChIKey is IONVALQXLXWBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c1-2-19-6-3-5-17(9-12(13,14)15)11(18)10-8-20-7-4-16-10/h10,16H,2-9H2,1H3.
What are the key properties of N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide?
N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide has a molecular weight of 314.37 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide is sourced from PubChem (CID 82908720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).