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

C12H15F3N4O2S — CID 88690891

IUPAC3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid
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)
InChIKeyGNRAMWFYCNHDSF-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.40
Rot. Bonds4

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

3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid (PubChem CID 88690891) has the molecular formula C12H15F3N4O2S and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid
PubChem CID88690891
Molecular FormulaC12H15F3N4O2S
Molecular Weight336.34 g/mol
Exact Mass336.09
IUPAC Name3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid
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)
InChIKeyGNRAMWFYCNHDSF-UHFFFAOYSA-N
XLogP2.40
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-carboxylic acid?
The IUPAC name of 3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid (CID 88690891) is 3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid 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-carboxylic acid?
The InChIKey is GNRAMWFYCNHDSF-UHFFFAOYSA-N. 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).
What are the key properties of 3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid?
3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 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-carboxylic acid is sourced from PubChem (CID 88690891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).