2-[(2,4-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole

C20H20F2N2OS — CID 66835952

IUPAC2-[(2,4-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2nc3ccccc3s2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H20F2N2OS/c1-24-10-8-14(9-11-24)25-19(15-7-6-13(21)12-16(15)22)20-23-17-4-2-3-5-18(17)26-20/h2-7,12,14,19H,8-11H2,1H3
InChIKeyCHBUBBISNYIWRF-UHFFFAOYSA-N
MW374.46 g/mol
LogP4.77
Rot. Bonds4

About 2-[(2,4-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole

2-[(2,4-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole (PubChem CID 66835952) has the molecular formula C20H20F2N2OS and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
PubChem CID66835952
Molecular FormulaC20H20F2N2OS
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name2-[(2,4-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2nc3ccccc3s2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H20F2N2OS/c1-24-10-8-14(9-11-24)25-19(15-7-6-13(21)12-16(15)22)20-23-17-4-2-3-5-18(17)26-20/h2-7,12,14,19H,8-11H2,1H3
InChIKeyCHBUBBISNYIWRF-UHFFFAOYSA-N
XLogP4.77
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
The IUPAC name of 2-[(2,4-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole (CID 66835952) is 2-[(2,4-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2,4-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2,4-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole is CN1CCC(OC(c2nc3ccccc3s2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-[(2,4-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
The InChIKey is CHBUBBISNYIWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2OS/c1-24-10-8-14(9-11-24)25-19(15-7-6-13(21)12-16(15)22)20-23-17-4-2-3-5-18(17)26-20/h2-7,12,14,19H,8-11H2,1H3.
What are the key properties of 2-[(2,4-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
2-[(2,4-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole has a molecular weight of 374.46 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole is sourced from PubChem (CID 66835952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).