2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

C19H27F3N4O4S — CID 155849193

IUPAC2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCN(Cc2nccs2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2S.C2HF3O2/c1-13(2)16(23)21-6-5-20(9-14-18-4-7-24-14)11-17(12-21)8-15(22)19(3)10-17;3-2(4,5)1(6)7/h4,7,13H,5-6,8-12H2,1-3H3;(H,6,7)
InChIKeyJMMDKTYNKVPOKY-UHFFFAOYSA-N
MW464.51 g/mol
LogP1.93
Rot. Bonds3

About 2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155849193) has the molecular formula C19H27F3N4O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155849193
Molecular FormulaC19H27F3N4O4S
Molecular Weight464.51 g/mol
Exact Mass464.17
IUPAC Name2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCN(Cc2nccs2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2S.C2HF3O2/c1-13(2)16(23)21-6-5-20(9-14-18-4-7-24-14)11-17(12-21)8-15(22)19(3)10-17;3-2(4,5)1(6)7/h4,7,13H,5-6,8-12H2,1-3H3;(H,6,7)
InChIKeyJMMDKTYNKVPOKY-UHFFFAOYSA-N
XLogP1.93
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

10-Acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 118742457
10-Acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118742456
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
1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118745441
N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 155824903
2-methyl-3-oxo-N-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 155828399
2-ethyl-N,N-dimethyl-3-oxo-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155829955
2-Ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155829956
2-(Cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155833533

Frequently Asked Questions

What is the IUPAC name of 2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155849193) is 2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is CC(C)C(=O)N1CCN(Cc2nccs2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is JMMDKTYNKVPOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S.C2HF3O2/c1-13(2)16(23)21-6-5-20(9-14-18-4-7-24-14)11-17(12-21)8-15(22)19(3)10-17;3-2(4,5)1(6)7/h4,7,13H,5-6,8-12H2,1-3H3;(H,6,7).
What are the key properties of 2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 464.51 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).