5-methyl-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

C18H24F3N3O4S — CID 155849136

IUPAC5-methyl-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
SMILESC=CCN1C(=O)COC2(CCN(Cc3nccs3)CC2)C1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c1-3-7-19-13(2)16(21-12-15(19)20)4-8-18(9-5-16)11-14-17-6-10-22-14;3-2(4,5)1(6)7/h3,6,10,13H,1,4-5,7-9,11-12H2,2H3;(H,6,7)
InChIKeySGPCNBBCGLYKFC-UHFFFAOYSA-N
MW435.47 g/mol
LogP2.54
Rot. Bonds4

About 5-methyl-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

5-methyl-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 155849136) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 5-methyl-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 Name5-methyl-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 CID155849136
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name5-methyl-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
SMILESC=CCN1C(=O)COC2(CCN(Cc3nccs3)CC2)C1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c1-3-7-19-13(2)16(21-12-15(19)20)4-8-18(9-5-16)11-14-17-6-10-22-14;3-2(4,5)1(6)7/h3,6,10,13H,1,4-5,7-9,11-12H2,2H3;(H,6,7)
InChIKeySGPCNBBCGLYKFC-UHFFFAOYSA-N
XLogP2.54
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.54
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 5-methyl-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 5-methyl-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 155849136) is 5-methyl-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 5-methyl-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 5-methyl-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=CCN1C(=O)COC2(CCN(Cc3nccs3)CC2)C1C.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-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 SGPCNBBCGLYKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S.C2HF3O2/c1-3-7-19-13(2)16(21-12-15(19)20)4-8-18(9-5-16)11-14-17-6-10-22-14;3-2(4,5)1(6)7/h3,6,10,13H,1,4-5,7-9,11-12H2,2H3;(H,6,7).
What are the key properties of 5-methyl-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?
5-methyl-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 435.47 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-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 155849136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).