(E)-3-(1,3-benzothiazol-2-yl)-1-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]prop-2-en-1-one

C17H19N3OS — CID 131932239

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-1-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2s1)N1C[C@@H]2CC[C@H]1CNC2
InChIInChI=1S/C17H19N3OS/c21-17(20-11-12-5-6-13(20)10-18-9-12)8-7-16-19-14-3-1-2-4-15(14)22-16/h1-4,7-8,12-13,18H,5-6,9-11H2/b8-7+/t12-,13+/m1/s1
InChIKeyBUJKNOFEHJAZFW-NAISLTENSA-N
MW313.43 g/mol
LogP2.52
Rot. Bonds2

About (E)-3-(1,3-benzothiazol-2-yl)-1-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]prop-2-en-1-one

(E)-3-(1,3-benzothiazol-2-yl)-1-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]prop-2-en-1-one (PubChem CID 131932239) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-1-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-1-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]prop-2-en-1-one
PubChem CID131932239
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-1-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2s1)N1C[C@@H]2CC[C@H]1CNC2
InChIInChI=1S/C17H19N3OS/c21-17(20-11-12-5-6-13(20)10-18-9-12)8-7-16-19-14-3-1-2-4-15(14)22-16/h1-4,7-8,12-13,18H,5-6,9-11H2/b8-7+/t12-,13+/m1/s1
InChIKeyBUJKNOFEHJAZFW-NAISLTENSA-N
XLogP2.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one
CID 131930540
(E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 2453598
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
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(3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 9119006
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9389766
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 9116960
(E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 131919696
(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7478667
(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide
CID 7732680
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 6211925
(E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7478852
3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide
CID 171139745

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-1-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-1-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]prop-2-en-1-one (CID 131932239) is (E)-3-(1,3-benzothiazol-2-yl)-1-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-1-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-1-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]prop-2-en-1-one is O=C(/C=C/c1nc2ccccc2s1)N1C[C@@H]2CC[C@H]1CNC2.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-1-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]prop-2-en-1-one?
The InChIKey is BUJKNOFEHJAZFW-NAISLTENSA-N. The full InChI is InChI=1S/C17H19N3OS/c21-17(20-11-12-5-6-13(20)10-18-9-12)8-7-16-19-14-3-1-2-4-15(14)22-16/h1-4,7-8,12-13,18H,5-6,9-11H2/b8-7+/t12-,13+/m1/s1.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-1-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]prop-2-en-1-one?
(E)-3-(1,3-benzothiazol-2-yl)-1-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]prop-2-en-1-one has a molecular weight of 313.43 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-1-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]prop-2-en-1-one is sourced from PubChem (CID 131932239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).