N,N-dimethyl-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid

C20H30F3N3O3S — CID 155838178

IUPACN,N-dimethyl-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CC1CCC2(CC1)CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3OS.C2HF3O2/c1-20(2)17(22)13-15-3-5-18(6-4-15)7-10-21(11-8-18)14-16-19-9-12-23-16;3-2(4,5)1(6)7/h9,12,15H,3-8,10-11,13-14H2,1-2H3;(H,6,7)
InChIKeyQLIWSVXTXQHXDO-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.03
Rot. Bonds4

About N,N-dimethyl-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155838178) has the molecular formula C20H30F3N3O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155838178
Molecular FormulaC20H30F3N3O3S
Molecular Weight449.54 g/mol
Exact Mass449.20
IUPAC NameN,N-dimethyl-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CC1CCC2(CC1)CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3OS.C2HF3O2/c1-20(2)17(22)13-15-3-5-18(6-4-15)7-10-21(11-8-18)14-16-19-9-12-23-16;3-2(4,5)1(6)7/h9,12,15H,3-8,10-11,13-14H2,1-2H3;(H,6,7)
InChIKeyQLIWSVXTXQHXDO-UHFFFAOYSA-N
XLogP4.03
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-Dihydropyrrol-1-yl)-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone
CID 97412472
1-Methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118742899
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
1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745115
1-Methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745117
(5S,10S)-10-ethyl-1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023807
[2-(1,3-Thiazol-2-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 72134084
[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone
CID 95770071
[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone
CID 95770072
[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]methanone
CID 100850181

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid (CID 155838178) is N,N-dimethyl-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CC1CCC2(CC1)CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is QLIWSVXTXQHXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS.C2HF3O2/c1-20(2)17(22)13-15-3-5-18(6-4-15)7-10-21(11-8-18)14-16-19-9-12-23-16;3-2(4,5)1(6)7/h9,12,15H,3-8,10-11,13-14H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 449.54 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).