5-[(R)-(2,4-dichlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C21H20Cl2N4O2S — CID 98382040

IUPAC5-[(R)-(2,4-dichlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESC[C@H]1CCCN([C@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)C1
InChIInChI=1S/C21H20Cl2N4O2S/c1-12-4-2-8-26(11-12)17(14-7-6-13(22)10-15(14)23)18-20(28)27-21(30-18)24-19(25-27)16-5-3-9-29-16/h3,5-7,9-10,12,17,28H,2,4,8,11H2,1H3/t12-,17+/m0/s1
InChIKeyUHJGTBYSGKAYCJ-YVEFUNNKSA-N
MW463.39 g/mol
LogP5.88
Rot. Bonds4

About 5-[(R)-(2,4-dichlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(R)-(2,4-dichlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 98382040) has the molecular formula C21H20Cl2N4O2S and a molecular weight of 463.39 g/mol. Its IUPAC name is 5-[(R)-(2,4-dichlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-(2,4-dichlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID98382040
Molecular FormulaC21H20Cl2N4O2S
Molecular Weight463.39 g/mol
Exact Mass462.07
IUPAC Name5-[(R)-(2,4-dichlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESC[C@H]1CCCN([C@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)C1
InChIInChI=1S/C21H20Cl2N4O2S/c1-12-4-2-8-26(11-12)17(14-7-6-13(22)10-15(14)23)18-20(28)27-21(30-18)24-19(25-27)16-5-3-9-29-16/h3,5-7,9-10,12,17,28H,2,4,8,11H2,1H3/t12-,17+/m0/s1
InChIKeyUHJGTBYSGKAYCJ-YVEFUNNKSA-N
XLogP5.88
TPSA66.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.39
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(R)-(2,4-dichlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol 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 5-[(R)-(2,4-dichlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-(2,4-dichlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 98382040) is 5-[(R)-(2,4-dichlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-(2,4-dichlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-(2,4-dichlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is C[C@H]1CCCN([C@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)C1.
What is the InChIKey of 5-[(R)-(2,4-dichlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is UHJGTBYSGKAYCJ-YVEFUNNKSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2S/c1-12-4-2-8-26(11-12)17(14-7-6-13(22)10-15(14)23)18-20(28)27-21(30-18)24-19(25-27)16-5-3-9-29-16/h3,5-7,9-10,12,17,28H,2,4,8,11H2,1H3/t12-,17+/m0/s1.
What are the key properties of 5-[(R)-(2,4-dichlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-(2,4-dichlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 463.39 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(2,4-dichlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 98382040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).