4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

C17H24F3N3O4S — CID 155835484

IUPAC4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESCOCC1C(=O)NCC12CCN(Cc1nc(C)cs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-11-9-21-13(17-11)7-18-5-3-15(4-6-18)10-16-14(19)12(15)8-20-2;3-2(4,5)1(6)7/h9,12H,3-8,10H2,1-2H3,(H,16,19);(H,6,7)
InChIKeyHNHCEPRNUXSURS-UHFFFAOYSA-N
MW423.46 g/mol
LogP2.06
Rot. Bonds4

About 4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155835484) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 g/mol. Its IUPAC name is 4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155835484
Molecular FormulaC17H24F3N3O4S
Molecular Weight423.46 g/mol
Exact Mass423.14
IUPAC Name4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESCOCC1C(=O)NCC12CCN(Cc1nc(C)cs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-11-9-21-13(17-11)7-18-5-3-15(4-6-18)10-16-14(19)12(15)8-20-2;3-2(4,5)1(6)7/h9,12H,3-8,10H2,1-2H3,(H,16,19);(H,6,7)
InChIKeyHNHCEPRNUXSURS-UHFFFAOYSA-N
XLogP2.06
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(methoxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-4-carboxamide
CID 120634284
4-(methoxymethyl)-N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120637591
4-(methoxymethyl)-N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-4-carboxamide
CID 120637592
[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
[4-(Methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827268
2-[(3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155833170
N-[2-(dimethylamino)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155833359
3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155836745
2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155837747
2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155842865
2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155849262
(3S,3aS,6aS)-N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155852688

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (CID 155835484) is 4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is COCC1C(=O)NCC12CCN(Cc1nc(C)cs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is HNHCEPRNUXSURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S.C2HF3O2/c1-11-9-21-13(17-11)7-18-5-3-15(4-6-18)10-16-14(19)12(15)8-20-2;3-2(4,5)1(6)7/h9,12H,3-8,10H2,1-2H3,(H,16,19);(H,6,7).
What are the key properties of 4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 423.46 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).