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

C19H28F3N3O5S2 — CID 155867832

IUPAC1-(2-methylsulfonylethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ncc(CN2CCCC3(CCC(=O)N3CCS(C)(=O)=O)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3S2.C2HF3O2/c1-14-18-12-15(24-14)13-19-8-3-5-17(7-9-19)6-4-16(21)20(17)10-11-25(2,22)23;3-2(4,5)1(6)7/h12H,3-11,13H2,1-2H3;(H,6,7)
InChIKeyVWOOEBVTKHQFDO-UHFFFAOYSA-N
MW499.58 g/mol
LogP2.48
Rot. Bonds5

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

1-(2-methylsulfonylethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155867832) has the molecular formula C19H28F3N3O5S2 and a molecular weight of 499.58 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155867832
Molecular FormulaC19H28F3N3O5S2
Molecular Weight499.58 g/mol
Exact Mass499.14
IUPAC Name1-(2-methylsulfonylethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ncc(CN2CCCC3(CCC(=O)N3CCS(C)(=O)=O)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3S2.C2HF3O2/c1-14-18-12-15(24-14)13-19-8-3-5-17(7-9-19)6-4-16(21)20(17)10-11-25(2,22)23;3-2(4,5)1(6)7/h12H,3-11,13H2,1-2H3;(H,6,7)
InChIKeyVWOOEBVTKHQFDO-UHFFFAOYSA-N
XLogP2.48
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methylsulfonylethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155867832) is 1-(2-methylsulfonylethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methylsulfonylethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is Cc1ncc(CN2CCCC3(CCC(=O)N3CCS(C)(=O)=O)CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methylsulfonylethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is VWOOEBVTKHQFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S2.C2HF3O2/c1-14-18-12-15(24-14)13-19-8-3-5-17(7-9-19)6-4-16(21)20(17)10-11-25(2,22)23;3-2(4,5)1(6)7/h12H,3-11,13H2,1-2H3;(H,6,7).
What are the key properties of 1-(2-methylsulfonylethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
1-(2-methylsulfonylethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 499.58 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).