2-prop-2-enyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C16H23N3OS — CID 70763691

IUPAC2-prop-2-enyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCC1=O)CCN(Cc1cscn1)CC2
InChIInChI=1S/C16H23N3OS/c1-2-7-19-12-16(4-3-15(19)20)5-8-18(9-6-16)10-14-11-21-13-17-14/h2,11,13H,1,3-10,12H2
InChIKeyDJHSJUJBZITBFN-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.53
Rot. Bonds4

About 2-prop-2-enyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

2-prop-2-enyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70763691) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2-prop-2-enyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-prop-2-enyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70763691
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name2-prop-2-enyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCC1=O)CCN(Cc1cscn1)CC2
InChIInChI=1S/C16H23N3OS/c1-2-7-19-12-16(4-3-15(19)20)5-8-18(9-6-16)10-14-11-21-13-17-14/h2,11,13H,1,3-10,12H2
InChIKeyDJHSJUJBZITBFN-UHFFFAOYSA-N
XLogP2.53
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.53
H-Bond Donors ≤ 50
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 2-prop-2-enyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-prop-2-enyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70763691) is 2-prop-2-enyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-prop-2-enyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-prop-2-enyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is C=CCN1CC2(CCC1=O)CCN(Cc1cscn1)CC2.
What is the InChIKey of 2-prop-2-enyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is DJHSJUJBZITBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-2-7-19-12-16(4-3-15(19)20)5-8-18(9-6-16)10-14-11-21-13-17-14/h2,11,13H,1,3-10,12H2.
What are the key properties of 2-prop-2-enyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-prop-2-enyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 305.45 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70763691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).