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

C18H28F3N3O5S2 — CID 155834936

IUPAC2-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(S(C)(=O)=O)CC12CCN(Cc1nc(C)cs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O3S2.C2HF3O2/c1-13-11-23-15(17-13)9-18-6-4-16(5-7-18)12-19(24(3,20)21)8-14(16)10-22-2;3-2(4,5)1(6)7/h11,14H,4-10,12H2,1-3H3;(H,6,7)
InChIKeySZVWMRPIXYXKFW-UHFFFAOYSA-N
MW487.57 g/mol
LogP2.20
Rot. Bonds5

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

2-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155834936) has the molecular formula C18H28F3N3O5S2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 2-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155834936
Molecular FormulaC18H28F3N3O5S2
Molecular Weight487.57 g/mol
Exact Mass487.14
IUPAC Name2-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(S(C)(=O)=O)CC12CCN(Cc1nc(C)cs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O3S2.C2HF3O2/c1-13-11-23-15(17-13)9-18-6-4-16(5-7-18)12-19(24(3,20)21)8-14(16)10-22-2;3-2(4,5)1(6)7/h11,14H,4-10,12H2,1-3H3;(H,6,7)
InChIKeySZVWMRPIXYXKFW-UHFFFAOYSA-N
XLogP2.20
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155834936) is 2-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is COCC1CN(S(C)(=O)=O)CC12CCN(Cc1nc(C)cs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is SZVWMRPIXYXKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S2.C2HF3O2/c1-13-11-23-15(17-13)9-18-6-4-16(5-7-18)12-19(24(3,20)21)8-14(16)10-22-2;3-2(4,5)1(6)7/h11,14H,4-10,12H2,1-3H3;(H,6,7).
What are the key properties of 2-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 487.57 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).