2-[(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C18H25F6N3O4S — CID 155860649

IUPAC2-[(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCCCC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3S.2C2HF3O2/c1-16-8-3-2-4-14(16)5-9-17(10-6-14)12-13-15-7-11-18-13;2*3-2(4,5)1(6)7/h7,11H,2-6,8-10,12H2,1H3;2*(H,6,7)
InChIKeyXCTKRPFLUAEETO-UHFFFAOYSA-N
MW493.47 g/mol
LogP3.86
Rot. Bonds2

About 2-[(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155860649) has the molecular formula C18H25F6N3O4S and a molecular weight of 493.47 g/mol. Its IUPAC name is 2-[(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155860649
Molecular FormulaC18H25F6N3O4S
Molecular Weight493.47 g/mol
Exact Mass493.15
IUPAC Name2-[(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCCCC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3S.2C2HF3O2/c1-16-8-3-2-4-14(16)5-9-17(10-6-14)12-13-15-7-11-18-13;2*3-2(4,5)1(6)7/h7,11H,2-6,8-10,12H2,1H3;2*(H,6,7)
InChIKeyXCTKRPFLUAEETO-UHFFFAOYSA-N
XLogP3.86
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1-Methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118742885
2-[(1-Methylsulfonyl-1,8-diazaspiro[5.5]undecan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118742897
1-Methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118742899
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-[[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-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
2-[[2-(Cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155829781
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-[[2-(3-Methylbutyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155839986
2-[[1-(2-Methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155845401

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155860649) is 2-[(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is CN1CCCCC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XCTKRPFLUAEETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S.2C2HF3O2/c1-16-8-3-2-4-14(16)5-9-17(10-6-14)12-13-15-7-11-18-13;2*3-2(4,5)1(6)7/h7,11H,2-6,8-10,12H2,1H3;2*(H,6,7).
What are the key properties of 2-[(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 493.47 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155860649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).