1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one

C22H23N3OS — CID 143516856

IUPAC1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc2nc(-c3ccc(N4CCC(CC)CC4)nc3)sc2c1
InChIInChI=1S/C22H23N3OS/c1-3-15-9-11-25(12-10-15)21-8-6-17(14-23-21)22-24-18-7-5-16(19(26)4-2)13-20(18)27-22/h4-8,13-15H,2-3,9-12H2,1H3
InChIKeyLURZCJSQHNRAIG-UHFFFAOYSA-N
MW377.51 g/mol
LogP5.35
Rot. Bonds5

About 1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one

1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one (PubChem CID 143516856) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one
PubChem CID143516856
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc2nc(-c3ccc(N4CCC(CC)CC4)nc3)sc2c1
InChIInChI=1S/C22H23N3OS/c1-3-15-9-11-25(12-10-15)21-8-6-17(14-23-21)22-24-18-7-5-16(19(26)4-2)13-20(18)27-22/h4-8,13-15H,2-3,9-12H2,1H3
InChIKeyLURZCJSQHNRAIG-UHFFFAOYSA-N
XLogP5.35
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazole-6-carboxylate;2,2,2-trifluoroacetic acid
CID 67276893
N-(2-hydroxyethyl)-2-[2-(4-propylpiperidin-1-yl)pyrimidin-5-yl]-1,3-benzothiazole-6-carboxamide
CID 153352061
4-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 123937349
[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate
CID 67276495
ethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate
CID 24803563
2-fluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]acetamide
CID 174577285
[1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol
CID 146172104
2-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
CID 117093864
2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone
CID 177148864
2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole
CID 146171943
ethane;N-ethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;propan-1-amine
CID 172595478
2-[1-[5-(1-benzothiophen-2-yl)-2-pyridinyl]piperidin-4-yl]ethanol
CID 146172074

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one (CID 143516856) is 1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one is C=CC(=O)c1ccc2nc(-c3ccc(N4CCC(CC)CC4)nc3)sc2c1.
What is the InChIKey of 1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one?
The InChIKey is LURZCJSQHNRAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-3-15-9-11-25(12-10-15)21-8-6-17(14-23-21)22-24-18-7-5-16(19(26)4-2)13-20(18)27-22/h4-8,13-15H,2-3,9-12H2,1H3.
What are the key properties of 1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one?
1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one has a molecular weight of 377.51 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one is sourced from PubChem (CID 143516856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).