3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylate

C12H14F3N4O2S- — CID 154477662

IUPAC3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylate
SMILESN/C(=N\CC(F)(F)F)Nc1nc(C2CCC(C(=O)[O-])C2)cs1
InChIInChI=1S/C12H15F3N4O2S/c13-12(14,15)5-17-10(16)19-11-18-8(4-22-11)6-1-2-7(3-6)9(20)21/h4,6-7H,1-3,5H2,(H,20,21)(H3,16,17,18,19)/p-1
InChIKeyGNRAMWFYCNHDSF-UHFFFAOYSA-M
MW335.33 g/mol
LogP1.07
Rot. Bonds4

About 3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylate

3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylate (PubChem CID 154477662) has the molecular formula C12H14F3N4O2S- and a molecular weight of 335.33 g/mol. Its IUPAC name is 3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Name3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylate
PubChem CID154477662
Molecular FormulaC12H14F3N4O2S-
Molecular Weight335.33 g/mol
Exact Mass335.08
IUPAC Name3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylate
SMILESN/C(=N\CC(F)(F)F)Nc1nc(C2CCC(C(=O)[O-])C2)cs1
InChIInChI=1S/C12H15F3N4O2S/c13-12(14,15)5-17-10(16)19-11-18-8(4-22-11)6-1-2-7(3-6)9(20)21/h4,6-7H,1-3,5H2,(H,20,21)(H3,16,17,18,19)/p-1
InChIKeyGNRAMWFYCNHDSF-UHFFFAOYSA-M
XLogP1.07
TPSA103.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylate?
The IUPAC name of 3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylate (CID 154477662) is 3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylate.
What is the SMILES notation for 3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylate?
The canonical SMILES for 3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylate is N/C(=N\CC(F)(F)F)Nc1nc(C2CCC(C(=O)[O-])C2)cs1.
What is the InChIKey of 3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylate?
The InChIKey is GNRAMWFYCNHDSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15F3N4O2S/c13-12(14,15)5-17-10(16)19-11-18-8(4-22-11)6-1-2-7(3-6)9(20)21/h4,6-7H,1-3,5H2,(H,20,21)(H3,16,17,18,19)/p-1.
What are the key properties of 3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylate?
3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylate has a molecular weight of 335.33 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 154477662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).