4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C16H22F3N3O4S — CID 118743672

IUPAC4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC1N(C)C(=O)COC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-11-14(19-10-13(18)16(11)2)3-6-17(7-4-14)9-12-15-5-8-20-12;3-2(4,5)1(6)7/h5,8,11H,3-4,6-7,9-10H2,1-2H3;(H,6,7)
InChIKeyOMVMZZYSSXISQR-UHFFFAOYSA-N
MW409.43 g/mol
LogP1.99
Rot. Bonds2

About 4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743672) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is 4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118743672
Molecular FormulaC16H22F3N3O4S
Molecular Weight409.43 g/mol
Exact Mass409.13
IUPAC Name4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC1N(C)C(=O)COC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-11-14(19-10-13(18)16(11)2)3-6-17(7-4-14)9-12-15-5-8-20-12;3-2(4,5)1(6)7/h5,8,11H,3-4,6-7,9-10H2,1-2H3;(H,6,7)
InChIKeyOMVMZZYSSXISQR-UHFFFAOYSA-N
XLogP1.99
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-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 4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118743672) is 4,5-dimethyl-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 4,5-dimethyl-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 4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is CC1N(C)C(=O)COC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is OMVMZZYSSXISQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S.C2HF3O2/c1-11-14(19-10-13(18)16(11)2)3-6-17(7-4-14)9-12-15-5-8-20-12;3-2(4,5)1(6)7/h5,8,11H,3-4,6-7,9-10H2,1-2H3;(H,6,7).
What are the key properties of 4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
4,5-dimethyl-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 409.43 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-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 118743672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).