(E)-1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)prop-2-en-1-ol

C22H24N2OS — CID 15549618

IUPAC(E)-1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)prop-2-en-1-ol
SMILESOC(/C=C/C1CCN(Cc2ccccc2)CC1)c1nc2ccccc2s1
InChIInChI=1S/C22H24N2OS/c25-20(22-23-19-8-4-5-9-21(19)26-22)11-10-17-12-14-24(15-13-17)16-18-6-2-1-3-7-18/h1-11,17,20,25H,12-16H2/b11-10+
InChIKeyNXRZDBNUUKWRKT-ZHACJKMWSA-N
MW364.51 g/mol
LogP4.80
Rot. Bonds5

About (E)-1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)prop-2-en-1-ol

(E)-1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)prop-2-en-1-ol (PubChem CID 15549618) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is (E)-1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)prop-2-en-1-ol
PubChem CID15549618
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC Name(E)-1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)prop-2-en-1-ol
SMILESOC(/C=C/C1CCN(Cc2ccccc2)CC1)c1nc2ccccc2s1
InChIInChI=1S/C22H24N2OS/c25-20(22-23-19-8-4-5-9-21(19)26-22)11-10-17-12-14-24(15-13-17)16-18-6-2-1-3-7-18/h1-11,17,20,25H,12-16H2/b11-10+
InChIKeyNXRZDBNUUKWRKT-ZHACJKMWSA-N
XLogP4.80
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)prop-2-en-1-ol?
The IUPAC name of (E)-1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)prop-2-en-1-ol (CID 15549618) is (E)-1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)prop-2-en-1-ol.
What is the SMILES notation for (E)-1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)prop-2-en-1-ol?
The canonical SMILES for (E)-1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)prop-2-en-1-ol is OC(/C=C/C1CCN(Cc2ccccc2)CC1)c1nc2ccccc2s1.
What is the InChIKey of (E)-1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)prop-2-en-1-ol?
The InChIKey is NXRZDBNUUKWRKT-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H24N2OS/c25-20(22-23-19-8-4-5-9-21(19)26-22)11-10-17-12-14-24(15-13-17)16-18-6-2-1-3-7-18/h1-11,17,20,25H,12-16H2/b11-10+.
What are the key properties of (E)-1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)prop-2-en-1-ol?
(E)-1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)prop-2-en-1-ol has a molecular weight of 364.51 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)prop-2-en-1-ol is sourced from PubChem (CID 15549618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).