7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C14H19F3N2O3S — CID 155832761

IUPAC7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CCOC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2OS.C2HF3O2/c1-10-13-11(7-16-10)6-14-4-2-12(8-14)3-5-15-9-12;3-2(4,5)1(6)7/h7H,2-6,8-9H2,1H3;(H,6,7)
InChIKeyKGQQXHPKTZBEMV-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.70
Rot. Bonds2

About 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155832761) has the molecular formula C14H19F3N2O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155832761
Molecular FormulaC14H19F3N2O3S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC Name7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CCOC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2OS.C2HF3O2/c1-10-13-11(7-16-10)6-14-4-2-12(8-14)3-5-15-9-12;3-2(4,5)1(6)7/h7H,2-6,8-9H2,1H3;(H,6,7)
InChIKeyKGQQXHPKTZBEMV-UHFFFAOYSA-N
XLogP2.70
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[[8-Ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745718
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708198
1-[(2-Propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710015
(3S)-3-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one
CID 129324953
(3R)-3-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one
CID 129324954
4-[[8-(Cyclobutylmethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155824950
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155826572
[2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827107
(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155829721
2-Methyl-4-[[2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155831894
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833019
(3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155833921

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155832761) is 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CCOC3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is KGQQXHPKTZBEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS.C2HF3O2/c1-10-13-11(7-16-10)6-14-4-2-12(8-14)3-5-15-9-12;3-2(4,5)1(6)7/h7H,2-6,8-9H2,1H3;(H,6,7).
What are the key properties of 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 352.38 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).