1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one

C20H23N3O2S — CID 166421480

IUPAC1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CC(=O)N2CCCCC2c2nc3ccccc3s2)C1
InChIInChI=1S/C20H23N3O2S/c1-2-18(24)22-12-14(13-22)11-19(25)23-10-6-5-8-16(23)20-21-15-7-3-4-9-17(15)26-20/h2-4,7,9,14,16H,1,5-6,8,10-13H2
InChIKeyJELIHJMGBMQSFK-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.38
Rot. Bonds4

About 1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 166421480) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID166421480
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CC(=O)N2CCCCC2c2nc3ccccc3s2)C1
InChIInChI=1S/C20H23N3O2S/c1-2-18(24)22-12-14(13-22)11-19(25)23-10-6-5-8-16(23)20-21-15-7-3-4-9-17(15)26-20/h2-4,7,9,14,16H,1,5-6,8,10-13H2
InChIKeyJELIHJMGBMQSFK-UHFFFAOYSA-N
XLogP3.38
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
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[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
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CID 25443579
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
CID 41411146
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
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1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one (CID 166421480) is 1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CC(=O)N2CCCCC2c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is JELIHJMGBMQSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-2-18(24)22-12-14(13-22)11-19(25)23-10-6-5-8-16(23)20-21-15-7-3-4-9-17(15)26-20/h2-4,7,9,14,16H,1,5-6,8,10-13H2.
What are the key properties of 1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 369.49 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166421480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).