N-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide

C13H21F3N2O3S — CID 126840457

IUPACN-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide
SMILESCCN(CCNC(=O)C1CS(=O)(=O)CC1C(F)(F)F)C1CC1
InChIInChI=1S/C13H21F3N2O3S/c1-2-18(9-3-4-9)6-5-17-12(19)10-7-22(20,21)8-11(10)13(14,15)16/h9-11H,2-8H2,1H3,(H,17,19)
InChIKeyKARAXZTZBDIJGY-UHFFFAOYSA-N
MW342.38 g/mol
LogP0.81
Rot. Bonds6

About N-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide

N-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide (PubChem CID 126840457) has the molecular formula C13H21F3N2O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide
PubChem CID126840457
Molecular FormulaC13H21F3N2O3S
Molecular Weight342.38 g/mol
Exact Mass342.12
IUPAC NameN-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide
SMILESCCN(CCNC(=O)C1CS(=O)(=O)CC1C(F)(F)F)C1CC1
InChIInChI=1S/C13H21F3N2O3S/c1-2-18(9-3-4-9)6-5-17-12(19)10-7-22(20,21)8-11(10)13(14,15)16/h9-11H,2-8H2,1H3,(H,17,19)
InChIKeyKARAXZTZBDIJGY-UHFFFAOYSA-N
XLogP0.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide?
The IUPAC name of N-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide (CID 126840457) is N-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide.
What is the SMILES notation for N-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide?
The canonical SMILES for N-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide is CCN(CCNC(=O)C1CS(=O)(=O)CC1C(F)(F)F)C1CC1.
What is the InChIKey of N-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide?
The InChIKey is KARAXZTZBDIJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3S/c1-2-18(9-3-4-9)6-5-17-12(19)10-7-22(20,21)8-11(10)13(14,15)16/h9-11H,2-8H2,1H3,(H,17,19).
What are the key properties of N-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide?
N-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide has a molecular weight of 342.38 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide is sourced from PubChem (CID 126840457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).