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

C20H28F3N3O4S — CID 155842503

IUPAC[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CCC2(CCN(C(=O)c3cscn3)CC2)N1CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-23-11-15-4-5-18(21(15)10-14-2-3-14)6-8-20(9-7-18)17(22)16-12-24-13-19-16;3-2(4,5)1(6)7/h12-15H,2-11H2,1H3;(H,6,7)
InChIKeyIWQWIERFQAJNNU-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.27
Rot. Bonds5

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

[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155842503) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155842503
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Name[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CCC2(CCN(C(=O)c3cscn3)CC2)N1CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-23-11-15-4-5-18(21(15)10-14-2-3-14)6-8-20(9-7-18)17(22)16-12-24-13-19-16;3-2(4,5)1(6)7/h12-15H,2-11H2,1H3;(H,6,7)
InChIKeyIWQWIERFQAJNNU-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127023888
[(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
[(4aS,8R,8aS)-8-(dimethylamino)-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 155828124
[2-(Cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155830160
[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
[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-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 155835300
[2-(Methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155838073
4-[[2-(Ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155838316
[2-(Oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155845120
[4-(Cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155860616
[3-(Methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155860799

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155842503) is [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is COCC1CCC2(CCN(C(=O)c3cscn3)CC2)N1CC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IWQWIERFQAJNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.C2HF3O2/c1-23-11-15-4-5-18(21(15)10-14-2-3-14)6-8-20(9-7-18)17(22)16-12-24-13-19-16;3-2(4,5)1(6)7/h12-15H,2-11H2,1H3;(H,6,7).
What are the key properties of [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-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 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).