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

C20H27F6N3O4S — CID 155829781

IUPAC2-[[2-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCC3(CC2)CCN(CC2CC2)C3)n1
InChIInChI=1S/C16H25N3S.2C2HF3O2/c1-2-14(1)11-19-9-5-16(13-19)3-7-18(8-4-16)12-15-17-6-10-20-15;2*3-2(4,5)1(6)7/h6,10,14H,1-5,7-9,11-13H2;2*(H,6,7)
InChIKeyPAHRXLDGAWATLG-UHFFFAOYSA-N
MW519.51 g/mol
LogP4.11
Rot. Bonds4

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

2-[[2-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829781) has the molecular formula C20H27F6N3O4S and a molecular weight of 519.51 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[2-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829781
Molecular FormulaC20H27F6N3O4S
Molecular Weight519.51 g/mol
Exact Mass519.16
IUPAC Name2-[[2-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCC3(CC2)CCN(CC2CC2)C3)n1
InChIInChI=1S/C16H25N3S.2C2HF3O2/c1-2-14(1)11-19-9-5-16(13-19)3-7-18(8-4-16)12-15-17-6-10-20-15;2*3-2(4,5)1(6)7/h6,10,14H,1-5,7-9,11-13H2;2*(H,6,7)
InChIKeyPAHRXLDGAWATLG-UHFFFAOYSA-N
XLogP4.11
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

US11142526, Example 66
CID 137533106
2-[(3-Cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743022
2-[(3-Methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743023
2-[(3-Ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743029
2-Ethyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743510
2-Methyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743530
2-(2-Methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743531
N,N-dimethyl-2-[1-oxo-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118744147
2-[[2-(Oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745764
2-[[1-(Cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745765
2-[[9-(Cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745822
1-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118746772

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[2-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155829781) is 2-[[2-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[2-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[2-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCC3(CC2)CCN(CC2CC2)C3)n1.
What is the InChIKey of 2-[[2-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PAHRXLDGAWATLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S.2C2HF3O2/c1-2-14(1)11-19-9-5-16(13-19)3-7-18(8-4-16)12-15-17-6-10-20-15;2*3-2(4,5)1(6)7/h6,10,14H,1-5,7-9,11-13H2;2*(H,6,7).
What are the key properties of 2-[[2-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[2-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 519.51 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).