9-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C20H29F6N3O6S — CID 155851390

IUPAC9-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCC2(CC1)COCCN2Cc1csc(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O2S.2C2HF3O2/c1-14-17-15(12-22-14)11-19-8-10-21-13-16(19)3-5-18(6-4-16)7-9-20-2;2*3-2(4,5)1(6)7/h12H,3-11,13H2,1-2H3;2*(H,6,7)
InChIKeyAZIYZQGTDNNJTL-UHFFFAOYSA-N
MW553.52 g/mol
LogP3.03
Rot. Bonds5

About 9-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851390) has the molecular formula C20H29F6N3O6S and a molecular weight of 553.52 g/mol. Its IUPAC name is 9-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155851390
Molecular FormulaC20H29F6N3O6S
Molecular Weight553.52 g/mol
Exact Mass553.17
IUPAC Name9-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCC2(CC1)COCCN2Cc1csc(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O2S.2C2HF3O2/c1-14-17-15(12-22-14)11-19-8-10-21-13-16(19)3-5-18(6-4-16)7-9-20-2;2*3-2(4,5)1(6)7/h12H,3-11,13H2,1-2H3;2*(H,6,7)
InChIKeyAZIYZQGTDNNJTL-UHFFFAOYSA-N
XLogP3.03
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.52
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(Cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743644
5,9-Dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743663
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
1,4-Dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 118747161
(4aS,8R,8aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021489
2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155827662
1-Methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155828276
(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155831441
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-[11-[(2-Methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155832823
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
9-(2-Methoxyacetyl)-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155833787

Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155851390) is 9-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is COCCN1CCC2(CC1)COCCN2Cc1csc(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AZIYZQGTDNNJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S.2C2HF3O2/c1-14-17-15(12-22-14)11-19-8-10-21-13-16(19)3-5-18(6-4-16)7-9-20-2;2*3-2(4,5)1(6)7/h12H,3-11,13H2,1-2H3;2*(H,6,7).
What are the key properties of 9-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
9-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.52 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).