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

C19H27F3N4O4S — CID 118744421

IUPAC4-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
SMILESCCC(=O)N1CCC2(CC1)C(=O)N(C)CCN2Cc1csc(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2S.C2HF3O2/c1-4-15(22)20-7-5-17(6-8-20)16(23)19(3)9-10-21(17)11-14-12-24-13(2)18-14;3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;(H,6,7)
InChIKeyZNKFRCJIUCNZBS-UHFFFAOYSA-N
MW464.51 g/mol
LogP2.13
Rot. Bonds3

About 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

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 (PubChem CID 118744421) has the molecular formula C19H27F3N4O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID118744421
Molecular FormulaC19H27F3N4O4S
Molecular Weight464.51 g/mol
Exact Mass464.17
IUPAC Name4-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
SMILESCCC(=O)N1CCC2(CC1)C(=O)N(C)CCN2Cc1csc(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2S.C2HF3O2/c1-4-15(22)20-7-5-17(6-8-20)16(23)19(3)9-10-21(17)11-14-12-24-13(2)18-14;3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;(H,6,7)
InChIKeyZNKFRCJIUCNZBS-UHFFFAOYSA-N
XLogP2.13
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1CCC2(CC1)C(=O)N(C)CCN2Cc1csc(C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ZNKFRCJIUCNZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S.C2HF3O2/c1-4-15(22)20-7-5-17(6-8-20)16(23)19(3)9-10-21(17)11-14-12-24-13(2)18-14;3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 464.51 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118744421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).