9-[(2,4-dimethyl-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

C21H27F3N4O3S2 — CID 155867690

IUPAC9-[(2,4-dimethyl-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
SMILESCc1nc(C)c(CN2CCCC3(CCC(=O)N3Cc3cncs3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4OS2.C2HF3O2/c1-14-17(26-15(2)21-14)12-22-8-3-5-19(7-9-22)6-4-18(24)23(19)11-16-10-20-13-25-16;3-2(4,5)1(6)7/h10,13H,3-9,11-12H2,1-2H3;(H,6,7)
InChIKeyPRFKVLDMCKDEET-UHFFFAOYSA-N
MW504.60 g/mol
LogP4.40
Rot. Bonds4

About 9-[(2,4-dimethyl-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-[(2,4-dimethyl-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 155867690) has the molecular formula C21H27F3N4O3S2 and a molecular weight of 504.60 g/mol. Its IUPAC name is 9-[(2,4-dimethyl-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-[(2,4-dimethyl-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 CID155867690
Molecular FormulaC21H27F3N4O3S2
Molecular Weight504.60 g/mol
Exact Mass504.15
IUPAC Name9-[(2,4-dimethyl-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
SMILESCc1nc(C)c(CN2CCCC3(CCC(=O)N3Cc3cncs3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4OS2.C2HF3O2/c1-14-17(26-15(2)21-14)12-22-8-3-5-19(7-9-22)6-4-18(24)23(19)11-16-10-20-13-25-16;3-2(4,5)1(6)7/h10,13H,3-9,11-12H2,1-2H3;(H,6,7)
InChIKeyPRFKVLDMCKDEET-UHFFFAOYSA-N
XLogP4.40
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(2,4-dimethyl-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-[(2,4-dimethyl-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 155867690) is 9-[(2,4-dimethyl-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-[(2,4-dimethyl-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-[(2,4-dimethyl-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 Cc1nc(C)c(CN2CCCC3(CCC(=O)N3Cc3cncs3)CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(2,4-dimethyl-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 PRFKVLDMCKDEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS2.C2HF3O2/c1-14-17(26-15(2)21-14)12-22-8-3-5-19(7-9-22)6-4-18(24)23(19)11-16-10-20-13-25-16;3-2(4,5)1(6)7/h10,13H,3-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 9-[(2,4-dimethyl-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-[(2,4-dimethyl-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 504.60 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,4-dimethyl-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 155867690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).