(4S)-3-propanoyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidine-4-carboxamide

C14H21F3N2O2S — CID 95302544

IUPAC(4S)-3-propanoyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidine-4-carboxamide
SMILESCCC(=O)N1CSC[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C14H21F3N2O2S/c1-2-12(20)19-8-22-7-11(19)13(21)18-10-6-4-3-5-9(10)14(15,16)17/h9-11H,2-8H2,1H3,(H,18,21)/t9-,10+,11+/m0/s1
InChIKeyFQGNUPPRNHQDTJ-HBNTYKKESA-N
MW338.40 g/mol
LogP2.54
Rot. Bonds3

About (4S)-3-propanoyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidine-4-carboxamide

(4S)-3-propanoyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 95302544) has the molecular formula C14H21F3N2O2S and a molecular weight of 338.40 g/mol. Its IUPAC name is (4S)-3-propanoyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-propanoyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidine-4-carboxamide
PubChem CID95302544
Molecular FormulaC14H21F3N2O2S
Molecular Weight338.40 g/mol
Exact Mass338.13
IUPAC Name(4S)-3-propanoyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidine-4-carboxamide
SMILESCCC(=O)N1CSC[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C14H21F3N2O2S/c1-2-12(20)19-8-22-7-11(19)13(21)18-10-6-4-3-5-9(10)14(15,16)17/h9-11H,2-8H2,1H3,(H,18,21)/t9-,10+,11+/m0/s1
InChIKeyFQGNUPPRNHQDTJ-HBNTYKKESA-N
XLogP2.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-propanoyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-propanoyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidine-4-carboxamide (CID 95302544) is (4S)-3-propanoyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-propanoyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-propanoyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidine-4-carboxamide is CCC(=O)N1CSC[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C(F)(F)F.
What is the InChIKey of (4S)-3-propanoyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is FQGNUPPRNHQDTJ-HBNTYKKESA-N. The full InChI is InChI=1S/C14H21F3N2O2S/c1-2-12(20)19-8-22-7-11(19)13(21)18-10-6-4-3-5-9(10)14(15,16)17/h9-11H,2-8H2,1H3,(H,18,21)/t9-,10+,11+/m0/s1.
What are the key properties of (4S)-3-propanoyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidine-4-carboxamide?
(4S)-3-propanoyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 338.40 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-propanoyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 95302544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).