2-[(3-fluoro-5-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole

C21H23FN2OS — CID 56947328

IUPAC2-[(3-fluoro-5-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
SMILESCc1cc(F)cc(C(OC2CCN(C)CC2)c2nc3ccccc3s2)c1
InChIInChI=1S/C21H23FN2OS/c1-14-11-15(13-16(22)12-14)20(25-17-7-9-24(2)10-8-17)21-23-18-5-3-4-6-19(18)26-21/h3-6,11-13,17,20H,7-10H2,1-2H3
InChIKeyYPJVWLVKBRDRLY-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.94
Rot. Bonds4

About 2-[(3-fluoro-5-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole

2-[(3-fluoro-5-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole (PubChem CID 56947328) has the molecular formula C21H23FN2OS and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-[(3-fluoro-5-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3-fluoro-5-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
PubChem CID56947328
Molecular FormulaC21H23FN2OS
Molecular Weight370.49 g/mol
Exact Mass370.15
IUPAC Name2-[(3-fluoro-5-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
SMILESCc1cc(F)cc(C(OC2CCN(C)CC2)c2nc3ccccc3s2)c1
InChIInChI=1S/C21H23FN2OS/c1-14-11-15(13-16(22)12-14)20(25-17-7-9-24(2)10-8-17)21-23-18-5-3-4-6-19(18)26-21/h3-6,11-13,17,20H,7-10H2,1-2H3
InChIKeyYPJVWLVKBRDRLY-UHFFFAOYSA-N
XLogP4.94
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-5-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
The IUPAC name of 2-[(3-fluoro-5-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole (CID 56947328) is 2-[(3-fluoro-5-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3-fluoro-5-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3-fluoro-5-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole is Cc1cc(F)cc(C(OC2CCN(C)CC2)c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[(3-fluoro-5-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
The InChIKey is YPJVWLVKBRDRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2OS/c1-14-11-15(13-16(22)12-14)20(25-17-7-9-24(2)10-8-17)21-23-18-5-3-4-6-19(18)26-21/h3-6,11-13,17,20H,7-10H2,1-2H3.
What are the key properties of 2-[(3-fluoro-5-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
2-[(3-fluoro-5-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole has a molecular weight of 370.49 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-5-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole is sourced from PubChem (CID 56947328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).