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

C20H25F3N4O3S2 — CID 155867772

IUPAC9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ncc(CN2CCCC3(CCC(=O)N3Cc3cncs3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS2.C2HF3O2/c1-14-20-10-16(25-14)11-21-7-2-4-18(6-8-21)5-3-17(23)22(18)12-15-9-19-13-24-15;3-2(4,5)1(6)7/h9-10,13H,2-8,11-12H2,1H3;(H,6,7)
InChIKeySPWCGQHQCKHGSX-UHFFFAOYSA-N
MW490.57 g/mol
LogP4.09
Rot. Bonds4

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

9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155867772) has the molecular formula C20H25F3N4O3S2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 9-[(2-methyl-1,3-thiazol-5-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-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155867772
Molecular FormulaC20H25F3N4O3S2
Molecular Weight490.57 g/mol
Exact Mass490.13
IUPAC Name9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ncc(CN2CCCC3(CCC(=O)N3Cc3cncs3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS2.C2HF3O2/c1-14-20-10-16(25-14)11-21-7-2-4-18(6-8-21)5-3-17(23)22(18)12-15-9-19-13-24-15;3-2(4,5)1(6)7/h9-10,13H,2-8,11-12H2,1H3;(H,6,7)
InChIKeySPWCGQHQCKHGSX-UHFFFAOYSA-N
XLogP4.09
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-methyl-1,3-thiazol-5-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-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155867772) is 9-[(2-methyl-1,3-thiazol-5-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-[(2-methyl-1,3-thiazol-5-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-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is Cc1ncc(CN2CCCC3(CCC(=O)N3Cc3cncs3)CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is SPWCGQHQCKHGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS2.C2HF3O2/c1-14-20-10-16(25-14)11-21-7-2-4-18(6-8-21)5-3-17(23)22(18)12-15-9-19-13-24-15;3-2(4,5)1(6)7/h9-10,13H,2-8,11-12H2,1H3;(H,6,7).
What are the key properties of 9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
9-[(2-methyl-1,3-thiazol-5-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 490.57 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methyl-1,3-thiazol-5-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 155867772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).