4-(2-hydroxyethyl)-1-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)

C22H29F9N4O8S — CID 155835899

IUPAC4-(2-hydroxyethyl)-1-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(CC2)C(=O)N(CCO)CCN3C)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2S.3C2HF3O2/c1-13-17-14(12-23-13)11-19-5-3-16(4-6-19)15(22)20(9-10-21)8-7-18(16)2;3*3-2(4,5)1(6)7/h12,21H,3-11H2,1-2H3;3*(H,6,7)
InChIKeySSPSQLMIGFMAON-UHFFFAOYSA-N
MW680.54 g/mol
LogP2.45
Rot. Bonds4

About 4-(2-hydroxyethyl)-1-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)

4-(2-hydroxyethyl)-1-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155835899) has the molecular formula C22H29F9N4O8S and a molecular weight of 680.54 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-1-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(2-hydroxyethyl)-1-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
PubChem CID155835899
Molecular FormulaC22H29F9N4O8S
Molecular Weight680.54 g/mol
Exact Mass680.16
IUPAC Name4-(2-hydroxyethyl)-1-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(CC2)C(=O)N(CCO)CCN3C)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2S.3C2HF3O2/c1-13-17-14(12-23-13)11-19-5-3-16(4-6-19)15(22)20(9-10-21)8-7-18(16)2;3*3-2(4,5)1(6)7/h12,21H,3-11H2,1-2H3;3*(H,6,7)
InChIKeySSPSQLMIGFMAON-UHFFFAOYSA-N
XLogP2.45
TPSA171.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.54
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-(2-hydroxyethyl)-1-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97373386
1-Ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495888
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495955
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744416
1-Ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744417
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744421
8-(2-Methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745980
1,4-Dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 118747161
[1-[(2-Methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
CID 56582755
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495956
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 134073005
2-(2-Methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155823594

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-1-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(2-hydroxyethyl)-1-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid) (CID 155835899) is 4-(2-hydroxyethyl)-1-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(2-hydroxyethyl)-1-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(2-hydroxyethyl)-1-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCC3(CC2)C(=O)N(CCO)CCN3C)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-hydroxyethyl)-1-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is SSPSQLMIGFMAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S.3C2HF3O2/c1-13-17-14(12-23-13)11-19-5-3-16(4-6-19)15(22)20(9-10-21)8-7-18(16)2;3*3-2(4,5)1(6)7/h12,21H,3-11H2,1-2H3;3*(H,6,7).
What are the key properties of 4-(2-hydroxyethyl)-1-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)?
4-(2-hydroxyethyl)-1-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 680.54 g/mol, XLogP of 2.45, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-1-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).