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

C26H32F3N3O3S — CID 155864716

IUPAC9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)CCC23CCCN(Cc2ccc4c(c2)CCC4)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3OS.C2HF3O2/c1-18-25-22(17-29-18)16-27-23(28)8-10-24(27)9-3-12-26(13-11-24)15-19-6-7-20-4-2-5-21(20)14-19;3-2(4,5)1(6)7/h6-7,14,17H,2-5,8-13,15-16H2,1H3;(H,6,7)
InChIKeyWUJKUFUGSSCALU-UHFFFAOYSA-N
MW523.62 g/mol
LogP5.12
Rot. Bonds4

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

9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155864716) has the molecular formula C26H32F3N3O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is 9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155864716
Molecular FormulaC26H32F3N3O3S
Molecular Weight523.62 g/mol
Exact Mass523.21
IUPAC Name9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)CCC23CCCN(Cc2ccc4c(c2)CCC4)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3OS.C2HF3O2/c1-18-25-22(17-29-18)16-27-23(28)8-10-24(27)9-3-12-26(13-11-24)15-19-6-7-20-4-2-5-21(20)14-19;3-2(4,5)1(6)7/h6-7,14,17H,2-5,8-13,15-16H2,1H3;(H,6,7)
InChIKeyWUJKUFUGSSCALU-UHFFFAOYSA-N
XLogP5.12
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

9-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 131681387
1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155868118
9-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 131681392
1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155825671
1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155834789
1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829525
1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 118747161
7-(cyclobutylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745725
9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155847690
1-(cyclohexylmethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155866022
2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155847202
2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171689843

Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155864716) is 9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2C(=O)CCC23CCCN(Cc2ccc4c(c2)CCC4)CC3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is WUJKUFUGSSCALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS.C2HF3O2/c1-18-25-22(17-29-18)16-27-23(28)8-10-24(27)9-3-12-26(13-11-24)15-19-6-7-20-4-2-5-21(20)14-19;3-2(4,5)1(6)7/h6-7,14,17H,2-5,8-13,15-16H2,1H3;(H,6,7).
What are the key properties of 9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 523.62 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).