2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid

C23H23ClF3N3O3S — CID 67285071

IUPAC2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
SMILESCc1c(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)ccc2c1CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22ClN3OS.C2HF3O2/c1-12(2)26-19-7-5-14(10-18(19)22)20-24-25-21(27-20)17-6-4-15-11-23-9-8-16(15)13(17)3;3-2(4,5)1(6)7/h4-7,10,12,23H,8-9,11H2,1-3H3;(H,6,7)
InChIKeyWYTDVCSAWSYMJI-UHFFFAOYSA-N
MW513.97 g/mol
LogP5.90
Rot. Bonds4

About 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid

2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid (PubChem CID 67285071) has the molecular formula C23H23ClF3N3O3S and a molecular weight of 513.97 g/mol. Its IUPAC name is 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
PubChem CID67285071
Molecular FormulaC23H23ClF3N3O3S
Molecular Weight513.97 g/mol
Exact Mass513.11
IUPAC Name2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
SMILESCc1c(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)ccc2c1CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22ClN3OS.C2HF3O2/c1-12(2)26-19-7-5-14(10-18(19)22)20-24-25-21(27-20)17-6-4-15-11-23-9-8-16(15)13(17)3;3-2(4,5)1(6)7/h4-7,10,12,23H,8-9,11H2,1-3H3;(H,6,7)
InChIKeyWYTDVCSAWSYMJI-UHFFFAOYSA-N
XLogP5.90
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.97
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 49841684
CID 49841684
CID 49841926
CID 49841926
CID 57506013
CID 57506013
CID 66981745
CID 66981745
CID 66981774
CID 66981774
CID 66981879
CID 66981879
CID 66981892
CID 66981892
CID 66981909
CID 66981909
CID 66981961
CID 66981961
CID 66982093
CID 66982093
CID 66982097
CID 66982097
CID 67281564
CID 67281564

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid (CID 67285071) is 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid is Cc1c(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)ccc2c1CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is WYTDVCSAWSYMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS.C2HF3O2/c1-12(2)26-19-7-5-14(10-18(19)22)20-24-25-21(27-20)17-6-4-15-11-23-9-8-16(15)13(17)3;3-2(4,5)1(6)7/h4-7,10,12,23H,8-9,11H2,1-3H3;(H,6,7).
What are the key properties of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 513.97 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67285071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).