5-fluoro-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole

C20H21FN2OS — CID 56947325

IUPAC5-fluoro-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2ccccc2)c2nc3cc(F)ccc3s2)CC1
InChIInChI=1S/C20H21FN2OS/c1-23-11-9-16(10-12-23)24-19(14-5-3-2-4-6-14)20-22-17-13-15(21)7-8-18(17)25-20/h2-8,13,16,19H,9-12H2,1H3
InChIKeyKSABBRNHPZDHBR-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.64
Rot. Bonds4

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

5-fluoro-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole (PubChem CID 56947325) has the molecular formula C20H21FN2OS and a molecular weight of 356.47 g/mol. Its IUPAC name is 5-fluoro-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-fluoro-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole
PubChem CID56947325
Molecular FormulaC20H21FN2OS
Molecular Weight356.47 g/mol
Exact Mass356.14
IUPAC Name5-fluoro-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2ccccc2)c2nc3cc(F)ccc3s2)CC1
InChIInChI=1S/C20H21FN2OS/c1-23-11-9-16(10-12-23)24-19(14-5-3-2-4-6-14)20-22-17-13-15(21)7-8-18(17)25-20/h2-8,13,16,19H,9-12H2,1H3
InChIKeyKSABBRNHPZDHBR-UHFFFAOYSA-N
XLogP4.64
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole?
The IUPAC name of 5-fluoro-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole (CID 56947325) is 5-fluoro-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-fluoro-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole?
The canonical SMILES for 5-fluoro-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole is CN1CCC(OC(c2ccccc2)c2nc3cc(F)ccc3s2)CC1.
What is the InChIKey of 5-fluoro-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole?
The InChIKey is KSABBRNHPZDHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2OS/c1-23-11-9-16(10-12-23)24-19(14-5-3-2-4-6-14)20-22-17-13-15(21)7-8-18(17)25-20/h2-8,13,16,19H,9-12H2,1H3.
What are the key properties of 5-fluoro-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole?
5-fluoro-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole has a molecular weight of 356.47 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 56947325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).