9-[(3-methylimidazol-4-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C20H26F3N5O3S — CID 155867280

IUPAC9-[(3-methylimidazol-4-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cncc1CN1CCCC2(CCC(=O)N2Cc2cncs2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.C2HF3O2/c1-21-13-19-9-15(21)11-22-7-2-4-18(6-8-22)5-3-17(24)23(18)12-16-10-20-14-25-16;3-2(4,5)1(6)7/h9-10,13-14H,2-8,11-12H2,1H3;(H,6,7)
InChIKeySVFTWMRVLALLDB-UHFFFAOYSA-N
MW473.52 g/mol
LogP3.06
Rot. Bonds4

About 9-[(3-methylimidazol-4-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

9-[(3-methylimidazol-4-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155867280) has the molecular formula C20H26F3N5O3S and a molecular weight of 473.52 g/mol. Its IUPAC name is 9-[(3-methylimidazol-4-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(3-methylimidazol-4-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155867280
Molecular FormulaC20H26F3N5O3S
Molecular Weight473.52 g/mol
Exact Mass473.17
IUPAC Name9-[(3-methylimidazol-4-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cncc1CN1CCCC2(CCC(=O)N2Cc2cncs2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.C2HF3O2/c1-21-13-19-9-15(21)11-22-7-2-4-18(6-8-22)5-3-17(24)23(18)12-16-10-20-14-25-16;3-2(4,5)1(6)7/h9-10,13-14H,2-8,11-12H2,1H3;(H,6,7)
InChIKeySVFTWMRVLALLDB-UHFFFAOYSA-N
XLogP3.06
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-[(3-methylimidazol-4-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-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 9-[(3-methylimidazol-4-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(3-methylimidazol-4-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155867280) is 9-[(3-methylimidazol-4-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(3-methylimidazol-4-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(3-methylimidazol-4-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is Cn1cncc1CN1CCCC2(CCC(=O)N2Cc2cncs2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(3-methylimidazol-4-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is SVFTWMRVLALLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS.C2HF3O2/c1-21-13-19-9-15(21)11-22-7-2-4-18(6-8-22)5-3-17(24)23(18)12-16-10-20-14-25-16;3-2(4,5)1(6)7/h9-10,13-14H,2-8,11-12H2,1H3;(H,6,7).
What are the key properties of 9-[(3-methylimidazol-4-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
9-[(3-methylimidazol-4-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 473.52 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-methylimidazol-4-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).