(4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate

C18H19FN4O4S — CID 155681197

IUPAC(4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N3CCC(C(=O)OC)CC3)s2)c(F)c1
InChIInChI=1S/C18H19FN4O4S/c1-26-16(24)10-4-6-23(7-5-10)18-22-9-14(28-18)17(25)27-13-3-2-11(15(20)21)8-12(13)19/h2-3,8-10H,4-7H2,1H3,(H3,20,21)
InChIKeyVQVLIMWBWWUFJU-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.17
Rot. Bonds5

About (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate

(4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate (PubChem CID 155681197) has the molecular formula C18H19FN4O4S and a molecular weight of 406.44 g/mol. Its IUPAC name is (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
PubChem CID155681197
Molecular FormulaC18H19FN4O4S
Molecular Weight406.44 g/mol
Exact Mass406.11
IUPAC Name(4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N3CCC(C(=O)OC)CC3)s2)c(F)c1
InChIInChI=1S/C18H19FN4O4S/c1-26-16(24)10-4-6-23(7-5-10)18-22-9-14(28-18)17(25)27-13-3-2-11(15(20)21)8-12(13)19/h2-3,8-10H,4-7H2,1H3,(H3,20,21)
InChIKeyVQVLIMWBWWUFJU-UHFFFAOYSA-N
XLogP2.17
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-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 (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate (CID 155681197) is (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate is [H]/N=C(\N)c1ccc(OC(=O)c2cnc(N3CCC(C(=O)OC)CC3)s2)c(F)c1.
What is the InChIKey of (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is VQVLIMWBWWUFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4S/c1-26-16(24)10-4-6-23(7-5-10)18-22-9-14(28-18)17(25)27-13-3-2-11(15(20)21)8-12(13)19/h2-3,8-10H,4-7H2,1H3,(H3,20,21).
What are the key properties of (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate?
(4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155681197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).