2-[[2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C21H31F6N3O5S — CID 155837356

IUPAC2-[[2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CCC2(CCN(Cc3nc(C)cs3)CC2)N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N3OS.2C2HF3O2/c1-4-21-12-15-5-6-17(19(15)3)7-9-20(10-8-17)11-16-18-14(2)13-22-16;2*3-2(4,5)1(6)7/h13,15H,4-12H2,1-3H3;2*(H,6,7)
InChIKeyPZWJSTCKESXBSN-UHFFFAOYSA-N
MW551.55 g/mol
LogP4.18
Rot. Bonds5

About 2-[[2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837356) has the molecular formula C21H31F6N3O5S and a molecular weight of 551.55 g/mol. Its IUPAC name is 2-[[2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155837356
Molecular FormulaC21H31F6N3O5S
Molecular Weight551.55 g/mol
Exact Mass551.19
IUPAC Name2-[[2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CCC2(CCN(Cc3nc(C)cs3)CC2)N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N3OS.2C2HF3O2/c1-4-21-12-15-5-6-17(19(15)3)7-9-20(10-8-17)11-16-18-14(2)13-22-16;2*3-2(4,5)1(6)7/h13,15H,4-12H2,1-3H3;2*(H,6,7)
InChIKeyPZWJSTCKESXBSN-UHFFFAOYSA-N
XLogP4.18
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-[3-(Methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742784
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
4-[[8-(Cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745720
4-[[3-(Methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745723
(3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127021418
(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
(3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127021578
(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127021770
2-[[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155827509
3-Ethoxy-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155828251
(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828354
1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155837030

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155837356) is 2-[[2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is CCOCC1CCC2(CCN(Cc3nc(C)cs3)CC2)N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PZWJSTCKESXBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS.2C2HF3O2/c1-4-21-12-15-5-6-17(19(15)3)7-9-20(10-8-17)11-16-18-14(2)13-22-16;2*3-2(4,5)1(6)7/h13,15H,4-12H2,1-3H3;2*(H,6,7).
What are the key properties of 2-[[2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 551.55 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).