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

C20H28F3N3O4S — CID 155830186

IUPAC[3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CC2(CCN(C(=O)c3cscn3)CC2)CC1COCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-20-12-18(8-15(20)10-23-9-14-2-3-14)4-6-21(7-5-18)17(22)16-11-24-13-19-16;3-2(4,5)1(6)7/h11,13-15H,2-10,12H2,1H3;(H,6,7)
InChIKeyAWXCBKXBWNSISZ-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.13
Rot. Bonds5

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

[3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155830186) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155830186
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Name[3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CC2(CCN(C(=O)c3cscn3)CC2)CC1COCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-20-12-18(8-15(20)10-23-9-14-2-3-14)4-6-21(7-5-18)17(22)16-11-24-13-19-16;3-2(4,5)1(6)7/h11,13-15H,2-10,12H2,1H3;(H,6,7)
InChIKeyAWXCBKXBWNSISZ-UHFFFAOYSA-N
XLogP3.13
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;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-(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
[(3aS,6aR)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021783
[(3S)-8-(1-fluorocyclobutanecarbonyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 129549020
[(3R)-8-(1-fluorocyclobutanecarbonyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 129549028
[8-(1-Fluorocyclobutanecarbonyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 131680030
[9-(Cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155823690
[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824060
[2-(Oxolan-3-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155826933
[2-(Oxolan-3-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155826958
[9-(Oxolan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827062
[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

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155830186) is [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is CN1CC2(CCN(C(=O)c3cscn3)CC2)CC1COCC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is AWXCBKXBWNSISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.C2HF3O2/c1-20-12-18(8-15(20)10-23-9-14-2-3-14)4-6-21(7-5-18)17(22)16-11-24-13-19-16;3-2(4,5)1(6)7/h11,13-15H,2-10,12H2,1H3;(H,6,7).
What are the key properties of [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 463.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).