4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid

C19H22F3N3O5S2 — CID 118744322

IUPAC4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CC3(COCCN(Cc4nccs4)C3)OCC2=O)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O3S2.C2HF3O2/c1-13-2-3-16(25-13)20-11-17(23-9-15(20)21)10-19(5-6-22-12-17)8-14-18-4-7-24-14;3-2(4,5)1(6)7/h2-4,7H,5-6,8-12H2,1H3;(H,6,7)
InChIKeyRAEJXOQVNOMVMH-UHFFFAOYSA-N
MW493.53 g/mol
LogP2.78
Rot. Bonds3

About 4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid

4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118744322) has the molecular formula C19H22F3N3O5S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118744322
Molecular FormulaC19H22F3N3O5S2
Molecular Weight493.53 g/mol
Exact Mass493.10
IUPAC Name4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CC3(COCCN(Cc4nccs4)C3)OCC2=O)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O3S2.C2HF3O2/c1-13-2-3-16(25-13)20-11-17(23-9-15(20)21)10-19(5-6-22-12-17)8-14-18-4-7-24-14;3-2(4,5)1(6)7/h2-4,7H,5-6,8-12H2,1H3;(H,6,7)
InChIKeyRAEJXOQVNOMVMH-UHFFFAOYSA-N
XLogP2.78
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(6R)-4-(5-methylthiophen-2-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374729
(6R)-4-(5-methylthiophen-2-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374725
4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155853847
4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 155841326
4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155850213
4-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743868
2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155838090
9-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155860242
9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155823971
11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155838289
2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155851994
4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 171696100

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid (CID 118744322) is 4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid is Cc1ccc(N2CC3(COCCN(Cc4nccs4)C3)OCC2=O)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is RAEJXOQVNOMVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2.C2HF3O2/c1-13-2-3-16(25-13)20-11-17(23-9-15(20)21)10-19(5-6-22-12-17)8-14-18-4-7-24-14;3-2(4,5)1(6)7/h2-4,7H,5-6,8-12H2,1H3;(H,6,7).
What are the key properties of 4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 493.53 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).