3-[1-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole

C22H20FN3OS — CID 70353458

IUPAC3-[1-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole
SMILESC=CC(c1noc2cc(F)ccc12)N1CCC(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H20FN3OS/c1-2-18(22-16-8-7-15(23)13-19(16)27-24-22)26-11-9-14(10-12-26)21-17-5-3-4-6-20(17)28-25-21/h2-8,13-14,18H,1,9-12H2
InChIKeyLSLIUADLVKNNEP-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.68
Rot. Bonds4

About 3-[1-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole

3-[1-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole (PubChem CID 70353458) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[1-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole
PubChem CID70353458
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name3-[1-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole
SMILESC=CC(c1noc2cc(F)ccc12)N1CCC(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H20FN3OS/c1-2-18(22-16-8-7-15(23)13-19(16)27-24-22)26-11-9-14(10-12-26)21-17-5-3-4-6-20(17)28-25-21/h2-8,13-14,18H,1,9-12H2
InChIKeyLSLIUADLVKNNEP-UHFFFAOYSA-N
XLogP5.68
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole 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-[1-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[1-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole (CID 70353458) is 3-[1-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[1-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole is C=CC(c1noc2cc(F)ccc12)N1CCC(c2nsc3ccccc23)CC1.
What is the InChIKey of 3-[1-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole?
The InChIKey is LSLIUADLVKNNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3OS/c1-2-18(22-16-8-7-15(23)13-19(16)27-24-22)26-11-9-14(10-12-26)21-17-5-3-4-6-20(17)28-25-21/h2-8,13-14,18H,1,9-12H2.
What are the key properties of 3-[1-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole?
3-[1-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole has a molecular weight of 393.49 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 70353458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).