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

C20H27F6N3O4S — CID 118745765

IUPAC2-[[1-(cyclopropylmethyl)-1,8-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(CCCN3CC3CC3)CC2)n1
InChIInChI=1S/C16H25N3S.2C2HF3O2/c1-4-16(19(8-1)12-14-2-3-14)5-9-18(10-6-16)13-15-17-7-11-20-15;2*3-2(4,5)1(6)7/h7,11,14H,1-6,8-10,12-13H2;2*(H,6,7)
InChIKeyKEOYKEPKVQSBNB-UHFFFAOYSA-N
MW519.51 g/mol
LogP4.25
Rot. Bonds4

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

2-[[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745765) has the molecular formula C20H27F6N3O4S and a molecular weight of 519.51 g/mol. Its IUPAC name is 2-[[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745765
Molecular FormulaC20H27F6N3O4S
Molecular Weight519.51 g/mol
Exact Mass519.16
IUPAC Name2-[[1-(cyclopropylmethyl)-1,8-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(CCCN3CC3CC3)CC2)n1
InChIInChI=1S/C16H25N3S.2C2HF3O2/c1-4-16(19(8-1)12-14-2-3-14)5-9-18(10-6-16)13-15-17-7-11-20-15;2*3-2(4,5)1(6)7/h7,11,14H,1-6,8-10,12-13H2;2*(H,6,7)
InChIKeyKEOYKEPKVQSBNB-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 118745765) is 2-[[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[1-(cyclopropylmethyl)-1,8-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(CCCN3CC3CC3)CC2)n1.
What is the InChIKey of 2-[[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KEOYKEPKVQSBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S.2C2HF3O2/c1-4-16(19(8-1)12-14-2-3-14)5-9-18(10-6-16)13-15-17-7-11-20-15;2*3-2(4,5)1(6)7/h7,11,14H,1-6,8-10,12-13H2;2*(H,6,7).
What are the key properties of 2-[[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[1-(cyclopropylmethyl)-1,8-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 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).