1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid

C17H18F3N3O3S2 — CID 118743680

IUPAC1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CN(Cc3ccsc3)C2)C1
InChIInChI=1S/C15H17N3OS2.C2HF3O2/c19-14(13-7-21-11-16-13)18-3-2-15(10-18)8-17(9-15)5-12-1-4-20-6-12;3-2(4,5)1(6)7/h1,4,6-7,11H,2-3,5,8-10H2;(H,6,7)
InChIKeyCNPAAXSLAPLDBX-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.19
Rot. Bonds3

About 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid

1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118743680) has the molecular formula C17H18F3N3O3S2 and a molecular weight of 433.48 g/mol. Its IUPAC name is 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118743680
Molecular FormulaC17H18F3N3O3S2
Molecular Weight433.48 g/mol
Exact Mass433.07
IUPAC Name1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CN(Cc3ccsc3)C2)C1
InChIInChI=1S/C15H17N3OS2.C2HF3O2/c19-14(13-7-21-11-16-13)18-3-2-15(10-18)8-17(9-15)5-12-1-4-20-6-12;3-2(4,5)1(6)7/h1,4,6-7,11H,2-3,5,8-10H2;(H,6,7)
InChIKeyCNPAAXSLAPLDBX-UHFFFAOYSA-N
XLogP3.19
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-Thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone
CID 97472737
[2-[(5-Methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744179
1,3-Thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745101
1,3-Thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745455
2-[[7-(Thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118746135
1,3-Thiazol-4-yl-[8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155828522
1,3-Thiazol-4-yl-[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155829165
2-Methyl-4-[[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155835145
[(3aR,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837364
N-[[(3aR,6aR)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155837528
[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155848274
1,3-Thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 155849345

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid (CID 118743680) is 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CN(Cc3ccsc3)C2)C1.
What is the InChIKey of 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is CNPAAXSLAPLDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS2.C2HF3O2/c19-14(13-7-21-11-16-13)18-3-2-15(10-18)8-17(9-15)5-12-1-4-20-6-12;3-2(4,5)1(6)7/h1,4,6-7,11H,2-3,5,8-10H2;(H,6,7).
What are the key properties of 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid?
1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 433.48 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).