2-chloro-4-[5-[2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylaniline

C24H26Cl2FN3O2S — CID 90701052

IUPAC2-chloro-4-[5-[2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylaniline
SMILESCC(C)Nc1ccc(-c2nnc(-c3cc(F)c(OCC4COC(C)(C)C4)cc3Cl)s2)cc1Cl
InChIInChI=1S/C24H26Cl2FN3O2S/c1-13(2)28-20-6-5-15(7-18(20)26)22-29-30-23(33-22)16-8-19(27)21(9-17(16)25)31-11-14-10-24(3,4)32-12-14/h5-9,13-14,28H,10-12H2,1-4H3
InChIKeyTVJDMCCDUDXDID-UHFFFAOYSA-N
MW510.46 g/mol
LogP7.33
Rot. Bonds7

About 2-chloro-4-[5-[2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylaniline

2-chloro-4-[5-[2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylaniline (PubChem CID 90701052) has the molecular formula C24H26Cl2FN3O2S and a molecular weight of 510.46 g/mol. Its IUPAC name is 2-chloro-4-[5-[2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylaniline.

Molecular Properties

Compound Name2-chloro-4-[5-[2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylaniline
PubChem CID90701052
Molecular FormulaC24H26Cl2FN3O2S
Molecular Weight510.46 g/mol
Exact Mass509.11
IUPAC Name2-chloro-4-[5-[2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylaniline
SMILESCC(C)Nc1ccc(-c2nnc(-c3cc(F)c(OCC4COC(C)(C)C4)cc3Cl)s2)cc1Cl
InChIInChI=1S/C24H26Cl2FN3O2S/c1-13(2)28-20-6-5-15(7-18(20)26)22-29-30-23(33-22)16-8-19(27)21(9-17(16)25)31-11-14-10-24(3,4)32-12-14/h5-9,13-14,28H,10-12H2,1-4H3
InChIKeyTVJDMCCDUDXDID-UHFFFAOYSA-N
XLogP7.33
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.46
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[5-[2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylaniline?
The IUPAC name of 2-chloro-4-[5-[2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylaniline (CID 90701052) is 2-chloro-4-[5-[2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylaniline.
What is the SMILES notation for 2-chloro-4-[5-[2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylaniline?
The canonical SMILES for 2-chloro-4-[5-[2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylaniline is CC(C)Nc1ccc(-c2nnc(-c3cc(F)c(OCC4COC(C)(C)C4)cc3Cl)s2)cc1Cl.
What is the InChIKey of 2-chloro-4-[5-[2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylaniline?
The InChIKey is TVJDMCCDUDXDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2FN3O2S/c1-13(2)28-20-6-5-15(7-18(20)26)22-29-30-23(33-22)16-8-19(27)21(9-17(16)25)31-11-14-10-24(3,4)32-12-14/h5-9,13-14,28H,10-12H2,1-4H3.
What are the key properties of 2-chloro-4-[5-[2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylaniline?
2-chloro-4-[5-[2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylaniline has a molecular weight of 510.46 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-[2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylaniline is sourced from PubChem (CID 90701052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).