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

C24H28FN3OS — CID 66835961

IUPAC2-[[3-(3-fluoropyrrolidin-1-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2cccc(N3CCC(F)C3)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H28FN3OS/c1-27-12-10-20(11-13-27)29-23(24-26-21-7-2-3-8-22(21)30-24)17-5-4-6-19(15-17)28-14-9-18(25)16-28/h2-8,15,18,20,23H,9-14,16H2,1H3
InChIKeySOWMYGZMIOROGA-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.04
Rot. Bonds5

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

2-[[3-(3-fluoropyrrolidin-1-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole (PubChem CID 66835961) has the molecular formula C24H28FN3OS and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-[[3-(3-fluoropyrrolidin-1-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[3-(3-fluoropyrrolidin-1-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
PubChem CID66835961
Molecular FormulaC24H28FN3OS
Molecular Weight425.57 g/mol
Exact Mass425.19
IUPAC Name2-[[3-(3-fluoropyrrolidin-1-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2cccc(N3CCC(F)C3)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H28FN3OS/c1-27-12-10-20(11-13-27)29-23(24-26-21-7-2-3-8-22(21)30-24)17-5-4-6-19(15-17)28-14-9-18(25)16-28/h2-8,15,18,20,23H,9-14,16H2,1H3
InChIKeySOWMYGZMIOROGA-UHFFFAOYSA-N
XLogP5.04
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-fluoropyrrolidin-1-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[3-(3-fluoropyrrolidin-1-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole (CID 66835961) is 2-[[3-(3-fluoropyrrolidin-1-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[3-(3-fluoropyrrolidin-1-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[3-(3-fluoropyrrolidin-1-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole is CN1CCC(OC(c2cccc(N3CCC(F)C3)c2)c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[[3-(3-fluoropyrrolidin-1-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
The InChIKey is SOWMYGZMIOROGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3OS/c1-27-12-10-20(11-13-27)29-23(24-26-21-7-2-3-8-22(21)30-24)17-5-4-6-19(15-17)28-14-9-18(25)16-28/h2-8,15,18,20,23H,9-14,16H2,1H3.
What are the key properties of 2-[[3-(3-fluoropyrrolidin-1-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
2-[[3-(3-fluoropyrrolidin-1-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole has a molecular weight of 425.57 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-fluoropyrrolidin-1-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole is sourced from PubChem (CID 66835961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).