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

C18H27F3N4O3S — CID 118742517

IUPAC1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCN(C)C2(CCN(c3nccs3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4OS.C2HF3O2/c1-13(2)12-20-10-9-18(3)16(14(20)21)4-7-19(8-5-16)15-17-6-11-22-15;3-2(4,5)1(6)7/h6,11,13H,4-5,7-10,12H2,1-3H3;(H,6,7)
InChIKeyRNCLEWITRAOMOK-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.55
Rot. Bonds3

About 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

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 (PubChem CID 118742517) has the molecular formula C18H27F3N4O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
PubChem CID118742517
Molecular FormulaC18H27F3N4O3S
Molecular Weight436.50 g/mol
Exact Mass436.18
IUPAC Name1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCN(C)C2(CCN(c3nccs3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4OS.C2HF3O2/c1-13(2)12-20-10-9-18(3)16(14(20)21)4-7-19(8-5-16)15-17-6-11-22-15;3-2(4,5)1(6)7/h6,11,13H,4-5,7-10,12H2,1-3H3;(H,6,7)
InChIKeyRNCLEWITRAOMOK-UHFFFAOYSA-N
XLogP2.55
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CN1CCN(C)C2(CCN(c3nccs3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is RNCLEWITRAOMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS.C2HF3O2/c1-13(2)12-20-10-9-18(3)16(14(20)21)4-7-19(8-5-16)15-17-6-11-22-15;3-2(4,5)1(6)7/h6,11,13H,4-5,7-10,12H2,1-3H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 436.50 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118742517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).