10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

C17H23F3N4O4S — CID 118742456

IUPAC10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCN(Cc2nccs2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2S.C2HF3O2/c1-12(20)19-5-4-18(8-13-16-3-6-22-13)10-15(11-19)7-14(21)17(2)9-15;3-2(4,5)1(6)7/h3,6H,4-5,7-11H2,1-2H3;(H,6,7)
InChIKeyBKQCLRRVJSLJHO-UHFFFAOYSA-N
MW436.46 g/mol
LogP1.29
Rot. Bonds2

About 10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118742456) has the molecular formula C17H23F3N4O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is 10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118742456
Molecular FormulaC17H23F3N4O4S
Molecular Weight436.46 g/mol
Exact Mass436.14
IUPAC Name10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCN(Cc2nccs2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2S.C2HF3O2/c1-12(20)19-5-4-18(8-13-16-3-6-22-13)10-15(11-19)7-14(21)17(2)9-15;3-2(4,5)1(6)7/h3,6H,4-5,7-11H2,1-2H3;(H,6,7)
InChIKeyBKQCLRRVJSLJHO-UHFFFAOYSA-N
XLogP1.29
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118742456) is 10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is CC(=O)N1CCN(Cc2nccs2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is BKQCLRRVJSLJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S.C2HF3O2/c1-12(20)19-5-4-18(8-13-16-3-6-22-13)10-15(11-19)7-14(21)17(2)9-15;3-2(4,5)1(6)7/h3,6H,4-5,7-11H2,1-2H3;(H,6,7).
What are the key properties of 10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 436.46 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).