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

C19H28F3N5O4S — CID 155828399

IUPAC2-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
SMILESCC(C)NC(=O)N1CCN(Cc2nccs2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O2S.C2HF3O2/c1-13(2)19-16(24)22-6-5-21(9-14-18-4-7-25-14)11-17(12-22)8-15(23)20(3)10-17;3-2(4,5)1(6)7/h4,7,13H,5-6,8-12H2,1-3H3,(H,19,24);(H,6,7)
InChIKeyIVTXQAPTRDNOQS-UHFFFAOYSA-N
MW479.53 g/mol
LogP1.86
Rot. Bonds3

About 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

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 (PubChem CID 155828399) has the molecular formula C19H28F3N5O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID155828399
Molecular FormulaC19H28F3N5O4S
Molecular Weight479.53 g/mol
Exact Mass479.18
IUPAC Name2-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
SMILESCC(C)NC(=O)N1CCN(Cc2nccs2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O2S.C2HF3O2/c1-13(2)19-16(24)22-6-5-21(9-14-18-4-7-25-14)11-17(12-22)8-15(23)20(3)10-17;3-2(4,5)1(6)7/h4,7,13H,5-6,8-12H2,1-3H3,(H,19,24);(H,6,7)
InChIKeyIVTXQAPTRDNOQS-UHFFFAOYSA-N
XLogP1.86
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 51.86
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
(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-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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)N1CCN(Cc2nccs2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is IVTXQAPTRDNOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2S.C2HF3O2/c1-13(2)19-16(24)22-6-5-21(9-14-18-4-7-25-14)11-17(12-22)8-15(23)20(3)10-17;3-2(4,5)1(6)7/h4,7,13H,5-6,8-12H2,1-3H3,(H,19,24);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 479.53 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155828399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).