1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

C21H30F6N4O5S — CID 155850074

IUPAC1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CCN(C)C2(CCN(Cc3nccs3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4OS.2C2HF3O2/c1-14(2)12-21-10-9-19(3)17(16(21)22)4-7-20(8-5-17)13-15-18-6-11-23-15;2*3-2(4,5)1(6)7/h6,11,14H,4-5,7-10,12-13H2,1-3H3;2*(H,6,7)
InChIKeyVOGPGYJKNJFRSA-UHFFFAOYSA-N
MW564.55 g/mol
LogP3.17
Rot. Bonds4

About 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155850074) has the molecular formula C21H30F6N4O5S and a molecular weight of 564.55 g/mol. Its IUPAC name is 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155850074
Molecular FormulaC21H30F6N4O5S
Molecular Weight564.55 g/mol
Exact Mass564.18
IUPAC Name1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CCN(C)C2(CCN(Cc3nccs3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4OS.2C2HF3O2/c1-14(2)12-21-10-9-19(3)17(16(21)22)4-7-20(8-5-17)13-15-18-6-11-23-15;2*3-2(4,5)1(6)7/h6,11,14H,4-5,7-10,12-13H2,1-3H3;2*(H,6,7)
InChIKeyVOGPGYJKNJFRSA-UHFFFAOYSA-N
XLogP3.17
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-Methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742517
1-Methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118742899
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-[[9-(Cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745822
2,2,2-Trifluoro-1-[4-[4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110289816
N-methyl-N-(1,3-thiazol-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110715714
1-Ethyl-4-methyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155826377
N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155831927
2-(Cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155833533

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (CID 155850074) is 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is CC(C)CN1CCN(C)C2(CCN(Cc3nccs3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VOGPGYJKNJFRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS.2C2HF3O2/c1-14(2)12-21-10-9-19(3)17(16(21)22)4-7-20(8-5-17)13-15-18-6-11-23-15;2*3-2(4,5)1(6)7/h6,11,14H,4-5,7-10,12-13H2,1-3H3;2*(H,6,7).
What are the key properties of 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 564.55 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155850074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).