[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone

C17H23N3OS — CID 99624631

IUPAC[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone
SMILESC=CCNc1ncc(C(=O)N2CCC[C@]3(CC=CCC3)C2)s1
InChIInChI=1S/C17H23N3OS/c1-2-10-18-16-19-12-14(22-16)15(21)20-11-6-9-17(13-20)7-4-3-5-8-17/h2-4,12H,1,5-11,13H2,(H,18,19)/t17-/m1/s1
InChIKeyDXMXQEWJHUBXFY-QGZVFWFLSA-N
MW317.46 g/mol
LogP3.70
Rot. Bonds4

About [(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone

[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone (PubChem CID 99624631) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is [(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone
PubChem CID99624631
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone
SMILESC=CCNc1ncc(C(=O)N2CCC[C@]3(CC=CCC3)C2)s1
InChIInChI=1S/C17H23N3OS/c1-2-10-18-16-19-12-14(22-16)15(21)20-11-6-9-17(13-20)7-4-3-5-8-17/h2-4,12H,1,5-11,13H2,(H,18,19)/t17-/m1/s1
InChIKeyDXMXQEWJHUBXFY-QGZVFWFLSA-N
XLogP3.70
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.70
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 [(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone (CID 99624631) is [(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone is C=CCNc1ncc(C(=O)N2CCC[C@]3(CC=CCC3)C2)s1.
What is the InChIKey of [(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone?
The InChIKey is DXMXQEWJHUBXFY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-2-10-18-16-19-12-14(22-16)15(21)20-11-6-9-17(13-20)7-4-3-5-8-17/h2-4,12H,1,5-11,13H2,(H,18,19)/t17-/m1/s1.
What are the key properties of [(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone?
[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone has a molecular weight of 317.46 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 99624631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).