(2S)-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C14H18F3N3O2S — CID 94640469

IUPAC(2S)-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCCc1nc(CC(=O)N2CCC[C@H]2C(=O)NCC(F)(F)F)cs1
InChIInChI=1S/C14H18F3N3O2S/c1-2-11-19-9(7-23-11)6-12(21)20-5-3-4-10(20)13(22)18-8-14(15,16)17/h7,10H,2-6,8H2,1H3,(H,18,22)/t10-/m0/s1
InChIKeyFTHFCIUWIFHRPX-JTQLQIEISA-N
MW349.38 g/mol
LogP1.92
Rot. Bonds5

About (2S)-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2S)-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 94640469) has the molecular formula C14H18F3N3O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is (2S)-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID94640469
Molecular FormulaC14H18F3N3O2S
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC Name(2S)-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCCc1nc(CC(=O)N2CCC[C@H]2C(=O)NCC(F)(F)F)cs1
InChIInChI=1S/C14H18F3N3O2S/c1-2-11-19-9(7-23-11)6-12(21)20-5-3-4-10(20)13(22)18-8-14(15,16)17/h7,10H,2-6,8H2,1H3,(H,18,22)/t10-/m0/s1
InChIKeyFTHFCIUWIFHRPX-JTQLQIEISA-N
XLogP1.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethyl-1,3-thiazol-4-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95331190
N-cyclopropyl-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 47164618
(2R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propanoylpyrrolidine-2-carboxamide
CID 50828964
1-[2-(2-ethylphenoxy)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669359
1-(2-methylpropanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 156794409
1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanone
CID 96997076
1-[(2R)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanone
CID 96997075
1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119136733
(2-ethyl-1,3-thiazol-4-yl)methyl 1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate
CID 86831853
2-(2-ethyl-1,3-thiazol-4-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 56779107
2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 123428236
1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 43355974

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 94640469) is (2S)-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is CCc1nc(CC(=O)N2CCC[C@H]2C(=O)NCC(F)(F)F)cs1.
What is the InChIKey of (2S)-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is FTHFCIUWIFHRPX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18F3N3O2S/c1-2-11-19-9(7-23-11)6-12(21)20-5-3-4-10(20)13(22)18-8-14(15,16)17/h7,10H,2-6,8H2,1H3,(H,18,22)/t10-/m0/s1.
What are the key properties of (2S)-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 349.38 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 94640469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).