2-[6-[4-(2-fluoroethyl)piperidin-1-yl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole

C20H22FN3OS — CID 146172034

IUPAC2-[6-[4-(2-fluoroethyl)piperidin-1-yl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(N4CCC(CCF)CC4)nc3)sc2c1
InChIInChI=1S/C20H22FN3OS/c1-25-16-3-4-17-18(12-16)26-20(23-17)15-2-5-19(22-13-15)24-10-7-14(6-9-21)8-11-24/h2-5,12-14H,6-11H2,1H3
InChIKeyMBAJQBSEFVLMPX-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.94
Rot. Bonds5

About 2-[6-[4-(2-fluoroethyl)piperidin-1-yl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole

2-[6-[4-(2-fluoroethyl)piperidin-1-yl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole (PubChem CID 146172034) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[6-[4-(2-fluoroethyl)piperidin-1-yl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-[4-(2-fluoroethyl)piperidin-1-yl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole
PubChem CID146172034
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Name2-[6-[4-(2-fluoroethyl)piperidin-1-yl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(N4CCC(CCF)CC4)nc3)sc2c1
InChIInChI=1S/C20H22FN3OS/c1-25-16-3-4-17-18(12-16)26-20(23-17)15-2-5-19(22-13-15)24-10-7-14(6-9-21)8-11-24/h2-5,12-14H,6-11H2,1H3
InChIKeyMBAJQBSEFVLMPX-UHFFFAOYSA-N
XLogP4.94
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-fluoroethyl)piperidin-1-yl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[6-[4-(2-fluoroethyl)piperidin-1-yl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole (CID 146172034) is 2-[6-[4-(2-fluoroethyl)piperidin-1-yl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[6-[4-(2-fluoroethyl)piperidin-1-yl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[6-[4-(2-fluoroethyl)piperidin-1-yl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole is COc1ccc2nc(-c3ccc(N4CCC(CCF)CC4)nc3)sc2c1.
What is the InChIKey of 2-[6-[4-(2-fluoroethyl)piperidin-1-yl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
The InChIKey is MBAJQBSEFVLMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3OS/c1-25-16-3-4-17-18(12-16)26-20(23-17)15-2-5-19(22-13-15)24-10-7-14(6-9-21)8-11-24/h2-5,12-14H,6-11H2,1H3.
What are the key properties of 2-[6-[4-(2-fluoroethyl)piperidin-1-yl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
2-[6-[4-(2-fluoroethyl)piperidin-1-yl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole has a molecular weight of 371.48 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-fluoroethyl)piperidin-1-yl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 146172034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).