(2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate

C21H19FN2O4S — CID 153407312

IUPAC(2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)C1CCN(c2nc3ccc(C(=O)Oc4ccccc4F)cc3s2)CC1
InChIInChI=1S/C21H19FN2O4S/c1-27-19(25)13-8-10-24(11-9-13)21-23-16-7-6-14(12-18(16)29-21)20(26)28-17-5-3-2-4-15(17)22/h2-7,12-13H,8-11H2,1H3
InChIKeyKRRCGIVTISAWOD-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.04
Rot. Bonds4

About (2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate

(2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate (PubChem CID 153407312) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is (2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
PubChem CID153407312
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name(2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)C1CCN(c2nc3ccc(C(=O)Oc4ccccc4F)cc3s2)CC1
InChIInChI=1S/C21H19FN2O4S/c1-27-19(25)13-8-10-24(11-9-13)21-23-16-7-6-14(12-18(16)29-21)20(26)28-17-5-3-2-4-15(17)22/h2-7,12-13H,8-11H2,1H3
InChIKeyKRRCGIVTISAWOD-UHFFFAOYSA-N
XLogP4.04
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 153407327
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 90609784
methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
CID 90609797
ethyl 2-[4-[(2,6-difluorobenzoyl)amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 165390342
methyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 90610143
ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 156776619
[1-(5,6-difluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]-phenylmethanone
CID 166321274
methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 167841074
1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid
CID 155681206
1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 4609437
N-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 20886703
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-methylpiperidine-4-carboxamide
CID 71802530

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of (2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate (CID 153407312) is (2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate is COC(=O)C1CCN(c2nc3ccc(C(=O)Oc4ccccc4F)cc3s2)CC1.
What is the InChIKey of (2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is KRRCGIVTISAWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-27-19(25)13-8-10-24(11-9-13)21-23-16-7-6-14(12-18(16)29-21)20(26)28-17-5-3-2-4-15(17)22/h2-7,12-13H,8-11H2,1H3.
What are the key properties of (2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate?
(2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 153407312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).