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

C17H22F3N3O4S — CID 155841046

IUPAC4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CC2(CCN(Cc3nccs3)CC2)OCC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c1-2-6-18-12-15(20-11-14(18)19)3-7-17(8-4-15)10-13-16-5-9-21-13;3-2(4,5)1(6)7/h2,5,9H,1,3-4,6-8,10-12H2;(H,6,7)
InChIKeyUBFIWCGAWMTTBK-UHFFFAOYSA-N
MW421.44 g/mol
LogP2.16
Rot. Bonds4

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

4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155841046) has the molecular formula C17H22F3N3O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is 4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155841046
Molecular FormulaC17H22F3N3O4S
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC Name4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CC2(CCN(Cc3nccs3)CC2)OCC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c1-2-6-18-12-15(20-11-14(18)19)3-7-17(8-4-15)10-13-16-5-9-21-13;3-2(4,5)1(6)7/h2,5,9H,1,3-4,6-8,10-12H2;(H,6,7)
InChIKeyUBFIWCGAWMTTBK-UHFFFAOYSA-N
XLogP2.16
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155841046) is 4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is C=CCN1CC2(CCN(Cc3nccs3)CC2)OCC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is UBFIWCGAWMTTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S.C2HF3O2/c1-2-6-18-12-15(20-11-14(18)19)3-7-17(8-4-15)10-13-16-5-9-21-13;3-2(4,5)1(6)7/h2,5,9H,1,3-4,6-8,10-12H2;(H,6,7).
What are the key properties of 4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 421.44 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).