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

C22H31F6N3O5S — CID 155854993

IUPAC2-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CC2(CCN(CC3CC3)CC2)CN1Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3OS.2C2HF3O2/c1-22-13-16-10-18(14-21(16)12-17-19-6-9-23-17)4-7-20(8-5-18)11-15-2-3-15;2*3-2(4,5)1(6)7/h6,9,15-16H,2-5,7-8,10-14H2,1H3;2*(H,6,7)
InChIKeyJQUSWFMPHPEXJT-UHFFFAOYSA-N
MW563.56 g/mol
LogP4.12
Rot. Bonds6

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

2-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854993) has the molecular formula C22H31F6N3O5S and a molecular weight of 563.56 g/mol. Its IUPAC name is 2-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155854993
Molecular FormulaC22H31F6N3O5S
Molecular Weight563.56 g/mol
Exact Mass563.19
IUPAC Name2-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CC2(CCN(CC3CC3)CC2)CN1Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3OS.2C2HF3O2/c1-22-13-16-10-18(14-21(16)12-17-19-6-9-23-17)4-7-20(8-5-18)11-15-2-3-15;2*3-2(4,5)1(6)7/h6,9,15-16H,2-5,7-8,10-14H2,1H3;2*(H,6,7)
InChIKeyJQUSWFMPHPEXJT-UHFFFAOYSA-N
XLogP4.12
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155854993) is 2-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is COCC1CC2(CCN(CC3CC3)CC2)CN1Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JQUSWFMPHPEXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS.2C2HF3O2/c1-22-13-16-10-18(14-21(16)12-17-19-6-9-23-17)4-7-20(8-5-18)11-15-2-3-15;2*3-2(4,5)1(6)7/h6,9,15-16H,2-5,7-8,10-14H2,1H3;2*(H,6,7).
What are the key properties of 2-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.56 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).