1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxan-4-yl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

C22H29F6N3O6S — CID 155854748

IUPAC1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxan-4-yl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2C(=O)CCC23CCN(C2CCOCC2)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.2C2HF3O2/c1-14-19-15(13-24-14)12-21-17(22)2-5-18(21)6-8-20(9-7-18)16-3-10-23-11-4-16;2*3-2(4,5)1(6)7/h13,16H,2-12H2,1H3;2*(H,6,7)
InChIKeyDMMCUBKCFAGAIV-UHFFFAOYSA-N
MW577.54 g/mol
LogP3.85
Rot. Bonds3

About 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxan-4-yl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxan-4-yl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854748) has the molecular formula C22H29F6N3O6S and a molecular weight of 577.54 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxan-4-yl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxan-4-yl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155854748
Molecular FormulaC22H29F6N3O6S
Molecular Weight577.54 g/mol
Exact Mass577.17
IUPAC Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxan-4-yl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2C(=O)CCC23CCN(C2CCOCC2)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.2C2HF3O2/c1-14-19-15(13-24-14)12-21-17(22)2-5-18(21)6-8-20(9-7-18)16-3-10-23-11-4-16;2*3-2(4,5)1(6)7/h13,16H,2-12H2,1H3;2*(H,6,7)
InChIKeyDMMCUBKCFAGAIV-UHFFFAOYSA-N
XLogP3.85
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxan-4-yl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxan-4-yl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155854748) is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxan-4-yl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxan-4-yl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxan-4-yl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2C(=O)CCC23CCN(C2CCOCC2)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxan-4-yl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DMMCUBKCFAGAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.2C2HF3O2/c1-14-19-15(13-24-14)12-21-17(22)2-5-18(21)6-8-20(9-7-18)16-3-10-23-11-4-16;2*3-2(4,5)1(6)7/h13,16H,2-12H2,1H3;2*(H,6,7).
What are the key properties of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxan-4-yl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxan-4-yl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.54 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxan-4-yl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).