2-[1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethenyl]-1,3-benzothiazole

C23H26N2OS — CID 18930366

IUPAC2-[1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethenyl]-1,3-benzothiazole
SMILESC=C(c1nc2ccccc2s1)C1CCN(CCc2ccc(OC)cc2)CC1
InChIInChI=1S/C23H26N2OS/c1-17(23-24-21-5-3-4-6-22(21)27-23)19-12-15-25(16-13-19)14-11-18-7-9-20(26-2)10-8-18/h3-10,19H,1,11-16H2,2H3
InChIKeySAORZEZRXCAMLT-UHFFFAOYSA-N
MW378.54 g/mol
LogP5.27
Rot. Bonds6

About 2-[1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethenyl]-1,3-benzothiazole

2-[1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethenyl]-1,3-benzothiazole (PubChem CID 18930366) has the molecular formula C23H26N2OS and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-[1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethenyl]-1,3-benzothiazole
PubChem CID18930366
Molecular FormulaC23H26N2OS
Molecular Weight378.54 g/mol
Exact Mass378.18
IUPAC Name2-[1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethenyl]-1,3-benzothiazole
SMILESC=C(c1nc2ccccc2s1)C1CCN(CCc2ccc(OC)cc2)CC1
InChIInChI=1S/C23H26N2OS/c1-17(23-24-21-5-3-4-6-22(21)27-23)19-12-15-25(16-13-19)14-11-18-7-9-20(26-2)10-8-18/h3-10,19H,1,11-16H2,2H3
InChIKeySAORZEZRXCAMLT-UHFFFAOYSA-N
XLogP5.27
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethenyl]-1,3-benzothiazole (CID 18930366) is 2-[1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethenyl]-1,3-benzothiazole is C=C(c1nc2ccccc2s1)C1CCN(CCc2ccc(OC)cc2)CC1.
What is the InChIKey of 2-[1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethenyl]-1,3-benzothiazole?
The InChIKey is SAORZEZRXCAMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2OS/c1-17(23-24-21-5-3-4-6-22(21)27-23)19-12-15-25(16-13-19)14-11-18-7-9-20(26-2)10-8-18/h3-10,19H,1,11-16H2,2H3.
What are the key properties of 2-[1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethenyl]-1,3-benzothiazole?
2-[1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethenyl]-1,3-benzothiazole has a molecular weight of 378.54 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 18930366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).