N,N-dimethyl-3-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid

C17H24F3N5O4S — CID 155850121

IUPACN,N-dimethyl-3-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCN(Cc2nccs2)CC2(CNC(=O)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5O2S.C2HF3O2/c1-18(2)14(22)20-5-4-19(8-13-16-3-6-23-13)10-15(11-20)7-12(21)17-9-15;3-2(4,5)1(6)7/h3,6H,4-5,7-11H2,1-2H3,(H,17,21);(H,6,7)
InChIKeyKRLBVEAINUHTBR-UHFFFAOYSA-N
MW451.47 g/mol
LogP1.08
Rot. Bonds2

About N,N-dimethyl-3-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-3-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155850121) has the molecular formula C17H24F3N5O4S and a molecular weight of 451.47 g/mol. Its IUPAC name is N,N-dimethyl-3-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-3-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155850121
Molecular FormulaC17H24F3N5O4S
Molecular Weight451.47 g/mol
Exact Mass451.15
IUPAC NameN,N-dimethyl-3-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCN(Cc2nccs2)CC2(CNC(=O)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5O2S.C2HF3O2/c1-18(2)14(22)20-5-4-19(8-13-16-3-6-23-13)10-15(11-20)7-12(21)17-9-15;3-2(4,5)1(6)7/h3,6H,4-5,7-11H2,1-2H3,(H,17,21);(H,6,7)
InChIKeyKRLBVEAINUHTBR-UHFFFAOYSA-N
XLogP1.08
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 51.08
H-Bond Donors ≤ 52
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;2,2,2-trifluoroacetic acid
CID 118742456
1-(1,3-Thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709451
3-Methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122094315
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
N-cyclopropyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 155831508
N-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 155836485
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 155838217
7-Acetyl-2-ethyl-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155849093
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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-3-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid (CID 155850121) is N,N-dimethyl-3-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-3-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-3-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1CCN(Cc2nccs2)CC2(CNC(=O)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-3-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KRLBVEAINUHTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2S.C2HF3O2/c1-18(2)14(22)20-5-4-19(8-13-16-3-6-23-13)10-15(11-20)7-12(21)17-9-15;3-2(4,5)1(6)7/h3,6H,4-5,7-11H2,1-2H3,(H,17,21);(H,6,7).
What are the key properties of N,N-dimethyl-3-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-3-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 451.47 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).