2-[methyl(propan-2-yl)amino]-1-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C22H32F6N4O5S — CID 155869688

IUPAC2-[methyl(propan-2-yl)amino]-1-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(C)CC(=O)N1CCC2(CCN(Cc3nccs3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4OS.2C2HF3O2/c1-15(2)20(3)13-17(23)22-9-5-18(6-10-22)4-8-21(14-18)12-16-19-7-11-24-16;2*3-2(4,5)1(6)7/h7,11,15H,4-6,8-10,12-14H2,1-3H3;2*(H,6,7)
InChIKeyRQQJSJOIWUGIKG-UHFFFAOYSA-N
MW578.58 g/mol
LogP3.56
Rot. Bonds5

About 2-[methyl(propan-2-yl)amino]-1-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

2-[methyl(propan-2-yl)amino]-1-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155869688) has the molecular formula C22H32F6N4O5S and a molecular weight of 578.58 g/mol. Its IUPAC name is 2-[methyl(propan-2-yl)amino]-1-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[methyl(propan-2-yl)amino]-1-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155869688
Molecular FormulaC22H32F6N4O5S
Molecular Weight578.58 g/mol
Exact Mass578.20
IUPAC Name2-[methyl(propan-2-yl)amino]-1-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(C)CC(=O)N1CCC2(CCN(Cc3nccs3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4OS.2C2HF3O2/c1-15(2)20(3)13-17(23)22-9-5-18(6-10-22)4-8-21(14-18)12-16-19-7-11-24-16;2*3-2(4,5)1(6)7/h7,11,15H,4-6,8-10,12-14H2,1-3H3;2*(H,6,7)
InChIKeyRQQJSJOIWUGIKG-UHFFFAOYSA-N
XLogP3.56
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[methyl(propan-2-yl)amino]-1-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N,N-dimethyl-2-[1-oxo-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]acetamide
CID 97370241
2-Ethyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743510
2-Methyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743530
2-(2-Methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743531
N,N-dimethyl-2-[1-oxo-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118744147
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 126502914
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 155092046
N-(2,2-difluoroethyl)-2-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]-2-oxoacetamide
CID 132399528
1-Ethyl-4-methyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155826377
Pyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155826703
2-[[2-(Cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155829781
2-[[2-(1,3-Thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155829817

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(propan-2-yl)amino]-1-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[methyl(propan-2-yl)amino]-1-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155869688) is 2-[methyl(propan-2-yl)amino]-1-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[methyl(propan-2-yl)amino]-1-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[methyl(propan-2-yl)amino]-1-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CC(C)N(C)CC(=O)N1CCC2(CCN(Cc3nccs3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[methyl(propan-2-yl)amino]-1-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RQQJSJOIWUGIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS.2C2HF3O2/c1-15(2)20(3)13-17(23)22-9-5-18(6-10-22)4-8-21(14-18)12-16-19-7-11-24-16;2*3-2(4,5)1(6)7/h7,11,15H,4-6,8-10,12-14H2,1-3H3;2*(H,6,7).
What are the key properties of 2-[methyl(propan-2-yl)amino]-1-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
2-[methyl(propan-2-yl)amino]-1-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 578.58 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(propan-2-yl)amino]-1-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155869688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).