[1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate

C20H17F3N4O3S — CID 4018636

IUPAC[1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC(OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C20H17F3N4O3S/c1-10(16(28)25-19-27-26-18(31-19)20(21,22)23)30-17(29)15-11-6-2-4-8-13(11)24-14-9-5-3-7-12(14)15/h2,4,6,8,10H,3,5,7,9H2,1H3,(H,25,27,28)
InChIKeyPHJAXAWHGOGQOO-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.17
Rot. Bonds4

About [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate

[1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 4018636) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID4018636
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC Name[1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC(OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C20H17F3N4O3S/c1-10(16(28)25-19-27-26-18(31-19)20(21,22)23)30-17(29)15-11-6-2-4-8-13(11)24-14-9-5-3-7-12(14)15/h2,4,6,8,10H,3,5,7,9H2,1H3,(H,25,27,28)
InChIKeyPHJAXAWHGOGQOO-UHFFFAOYSA-N
XLogP4.17
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate (CID 4018636) is [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate is CC(OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is PHJAXAWHGOGQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3S/c1-10(16(28)25-19-27-26-18(31-19)20(21,22)23)30-17(29)15-11-6-2-4-8-13(11)24-14-9-5-3-7-12(14)15/h2,4,6,8,10H,3,5,7,9H2,1H3,(H,25,27,28).
What are the key properties of [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
[1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 450.44 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 4018636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).