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

C19H22F6N4O4S2 — CID 155849488

IUPAC2-methyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(C2)CN(Cc2nccs2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4S2.2C2HF3O2/c1-12-17-13(8-21-12)6-18-4-2-15(9-18)10-19(11-15)7-14-16-3-5-20-14;2*3-2(4,5)1(6)7/h3,5,8H,2,4,6-7,9-11H2,1H3;2*(H,6,7)
InChIKeyLIQSVGZSDRUGQS-UHFFFAOYSA-N
MW548.53 g/mol
LogP3.88
Rot. Bonds4

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

2-methyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849488) has the molecular formula C19H22F6N4O4S2 and a molecular weight of 548.53 g/mol. Its IUPAC name is 2-methyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155849488
Molecular FormulaC19H22F6N4O4S2
Molecular Weight548.53 g/mol
Exact Mass548.10
IUPAC Name2-methyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(C2)CN(Cc2nccs2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4S2.2C2HF3O2/c1-12-17-13(8-21-12)6-18-4-2-15(9-18)10-19(11-15)7-14-16-3-5-20-14;2*3-2(4,5)1(6)7/h3,5,8H,2,4,6-7,9-11H2,1H3;2*(H,6,7)
InChIKeyLIQSVGZSDRUGQS-UHFFFAOYSA-N
XLogP3.88
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

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
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155835187
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155836820
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155849490
2-Methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155864417
2-Methyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole
CID 97369817

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155849488) is 2-methyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCC3(C2)CN(Cc2nccs2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LIQSVGZSDRUGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S2.2C2HF3O2/c1-12-17-13(8-21-12)6-18-4-2-15(9-18)10-19(11-15)7-14-16-3-5-20-14;2*3-2(4,5)1(6)7/h3,5,8H,2,4,6-7,9-11H2,1H3;2*(H,6,7).
What are the key properties of 2-methyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-methyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.53 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).