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

C26H22FN3O3S — CID 153407327

IUPAC(2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
SMILESO=C(NC1CCN(c2nc3ccc(C(=O)Oc4ccccc4F)cc3s2)CC1)c1ccccc1
InChIInChI=1S/C26H22FN3O3S/c27-20-8-4-5-9-22(20)33-25(32)18-10-11-21-23(16-18)34-26(29-21)30-14-12-19(13-15-30)28-24(31)17-6-2-1-3-7-17/h1-11,16,19H,12-15H2,(H,28,31)
InChIKeySCVVFZJANWWVNW-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.05
Rot. Bonds5

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

(2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate (PubChem CID 153407327) has the molecular formula C26H22FN3O3S and a molecular weight of 475.55 g/mol. Its IUPAC name is (2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
PubChem CID153407327
Molecular FormulaC26H22FN3O3S
Molecular Weight475.55 g/mol
Exact Mass475.14
IUPAC Name(2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
SMILESO=C(NC1CCN(c2nc3ccc(C(=O)Oc4ccccc4F)cc3s2)CC1)c1ccccc1
InChIInChI=1S/C26H22FN3O3S/c27-20-8-4-5-9-22(20)33-25(32)18-10-11-21-23(16-18)34-26(29-21)30-14-12-19(13-15-30)28-24(31)17-6-2-1-3-7-17/h1-11,16,19H,12-15H2,(H,28,31)
InChIKeySCVVFZJANWWVNW-UHFFFAOYSA-N
XLogP5.05
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 153407312
ethyl 2-[4-[(2,6-difluorobenzoyl)amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 165390342
ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 156776619
N-[1-(6-ethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 171997770
N-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 67268244
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
[1-(5,6-difluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]-phenylmethanone
CID 166321274
N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenylbenzamide
CID 44896437
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
N-[1-([1,3]thiazolo[4,5-c]pyridin-2-yl)piperidin-4-yl]pyridine-4-carboxamide
CID 172903534
1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid
CID 155681206
N-cyclopropyl-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 166602759

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of (2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate (CID 153407327) is (2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate is O=C(NC1CCN(c2nc3ccc(C(=O)Oc4ccccc4F)cc3s2)CC1)c1ccccc1.
What is the InChIKey of (2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is SCVVFZJANWWVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3S/c27-20-8-4-5-9-22(20)33-25(32)18-10-11-21-23(16-18)34-26(29-21)30-14-12-19(13-15-30)28-24(31)17-6-2-1-3-7-17/h1-11,16,19H,12-15H2,(H,28,31).
What are the key properties of (2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate?
(2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 153407327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).