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

C18H26F3N5O4S — CID 155838217

IUPAC3-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
SMILESCC(C)NC(=O)N1CCN(Cc2nccs2)CC2(CNC(=O)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2S.C2HF3O2/c1-12(2)19-15(23)21-5-4-20(8-14-17-3-6-24-14)10-16(11-21)7-13(22)18-9-16;3-2(4,5)1(6)7/h3,6,12H,4-5,7-11H2,1-2H3,(H,18,22)(H,19,23);(H,6,7)
InChIKeyVQPTUCVFRYOOHO-UHFFFAOYSA-N
MW465.50 g/mol
LogP1.52
Rot. Bonds3

About 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

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 (PubChem CID 155838217) has the molecular formula C18H26F3N5O4S and a molecular weight of 465.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID155838217
Molecular FormulaC18H26F3N5O4S
Molecular Weight465.50 g/mol
Exact Mass465.17
IUPAC Name3-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
SMILESCC(C)NC(=O)N1CCN(Cc2nccs2)CC2(CNC(=O)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2S.C2HF3O2/c1-12(2)19-15(23)21-5-4-20(8-14-17-3-6-24-14)10-16(11-21)7-13(22)18-9-16;3-2(4,5)1(6)7/h3,6,12H,4-5,7-11H2,1-2H3,(H,18,22)(H,19,23);(H,6,7)
InChIKeyVQPTUCVFRYOOHO-UHFFFAOYSA-N
XLogP1.52
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.52
H-Bond Donors ≤ 53
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
(3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003068
3-Methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122094315
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)N1CCN(Cc2nccs2)CC2(CNC(=O)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is VQPTUCVFRYOOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2S.C2HF3O2/c1-12(2)19-15(23)21-5-4-20(8-14-17-3-6-24-14)10-16(11-21)7-13(22)18-9-16;3-2(4,5)1(6)7/h3,6,12H,4-5,7-11H2,1-2H3,(H,18,22)(H,19,23);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 465.50 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155838217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).