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

C21H28F3N5O3S — CID 155868186

IUPAC9-[(3-methylimidazol-4-yl)methyl]-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(Cc2cncn2C)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5OS.C2HF3O2/c1-15-21-16(13-26-15)11-24-18(25)4-6-19(24)5-3-8-23(9-7-19)12-17-10-20-14-22(17)2;3-2(4,5)1(6)7/h10,13-14H,3-9,11-12H2,1-2H3;(H,6,7)
InChIKeyMOMNOIGYHWAAIJ-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.37
Rot. Bonds4

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

9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155868186) has the molecular formula C21H28F3N5O3S and a molecular weight of 487.55 g/mol. Its IUPAC name is 9-[(3-methylimidazol-4-yl)methyl]-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-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155868186
Molecular FormulaC21H28F3N5O3S
Molecular Weight487.55 g/mol
Exact Mass487.19
IUPAC Name9-[(3-methylimidazol-4-yl)methyl]-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(Cc2cncn2C)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5OS.C2HF3O2/c1-15-21-16(13-26-15)11-24-18(25)4-6-19(24)5-3-8-23(9-7-19)12-17-10-20-14-22(17)2;3-2(4,5)1(6)7/h10,13-14H,3-9,11-12H2,1-2H3;(H,6,7)
InChIKeyMOMNOIGYHWAAIJ-UHFFFAOYSA-N
XLogP3.37
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-methylimidazol-4-yl)methyl]-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-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155868186) is 9-[(3-methylimidazol-4-yl)methyl]-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-[(3-methylimidazol-4-yl)methyl]-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-[(3-methylimidazol-4-yl)methyl]-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(Cc2cncn2C)CC3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(3-methylimidazol-4-yl)methyl]-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 MOMNOIGYHWAAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS.C2HF3O2/c1-15-21-16(13-26-15)11-24-18(25)4-6-19(24)5-3-8-23(9-7-19)12-17-10-20-14-22(17)2;3-2(4,5)1(6)7/h10,13-14H,3-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
9-[(3-methylimidazol-4-yl)methyl]-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 487.55 g/mol, XLogP of 3.37, 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-[(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 155868186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).