5-[5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid

C24H23F3N4O3S — CID 67285164

IUPAC5-[5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1c(-c2nnc(-c3ccc(OC(C)C)c(C#N)c3)s2)ccc2c1CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4OS.C2HF3O2/c1-13(2)27-20-7-5-15(10-17(20)11-23)21-25-26-22(28-21)19-6-4-16-12-24-9-8-18(16)14(19)3;3-2(4,5)1(6)7/h4-7,10,13,24H,8-9,12H2,1-3H3;(H,6,7)
InChIKeyJBOOBCDQNUDGDJ-UHFFFAOYSA-N
MW504.53 g/mol
LogP5.12
Rot. Bonds4

About 5-[5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid

5-[5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 67285164) has the molecular formula C24H23F3N4O3S and a molecular weight of 504.53 g/mol. Its IUPAC name is 5-[5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid
PubChem CID67285164
Molecular FormulaC24H23F3N4O3S
Molecular Weight504.53 g/mol
Exact Mass504.14
IUPAC Name5-[5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1c(-c2nnc(-c3ccc(OC(C)C)c(C#N)c3)s2)ccc2c1CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4OS.C2HF3O2/c1-13(2)27-20-7-5-15(10-17(20)11-23)21-25-26-22(28-21)19-6-4-16-12-24-9-8-18(16)14(19)3;3-2(4,5)1(6)7/h4-7,10,13,24H,8-9,12H2,1-3H3;(H,6,7)
InChIKeyJBOOBCDQNUDGDJ-UHFFFAOYSA-N
XLogP5.12
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid (CID 67285164) is 5-[5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid is Cc1c(-c2nnc(-c3ccc(OC(C)C)c(C#N)c3)s2)ccc2c1CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is JBOOBCDQNUDGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS.C2HF3O2/c1-13(2)27-20-7-5-15(10-17(20)11-23)21-25-26-22(28-21)19-6-4-16-12-24-9-8-18(16)14(19)3;3-2(4,5)1(6)7/h4-7,10,13,24H,8-9,12H2,1-3H3;(H,6,7).
What are the key properties of 5-[5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid?
5-[5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 504.53 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67285164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).