5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C21H29N4OS+ — CID 7293965

IUPAC5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@@H](c3ccc(C)cc3)[NH+]3C[C@H](C)C[C@H](C)C3)c(O)n2n1
InChIInChI=1S/C21H28N4OS/c1-5-17-22-21-25(23-17)20(26)19(27-21)18(16-8-6-13(2)7-9-16)24-11-14(3)10-15(4)12-24/h6-9,14-15,18,26H,5,10-12H2,1-4H3/p+1/t14-,15+,18-/m1/s1
InChIKeyAHCGVMQAMMKOBS-RVKKMQEKSA-O
MW385.56 g/mol
LogP3.02
Rot. Bonds4

About 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7293965) has the molecular formula C21H29N4OS+ and a molecular weight of 385.56 g/mol. Its IUPAC name is 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7293965
Molecular FormulaC21H29N4OS+
Molecular Weight385.56 g/mol
Exact Mass385.21
IUPAC Name5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@@H](c3ccc(C)cc3)[NH+]3C[C@H](C)C[C@H](C)C3)c(O)n2n1
InChIInChI=1S/C21H28N4OS/c1-5-17-22-21-25(23-17)20(26)19(27-21)18(16-8-6-13(2)7-9-16)24-11-14(3)10-15(4)12-24/h6-9,14-15,18,26H,5,10-12H2,1-4H3/p+1/t14-,15+,18-/m1/s1
InChIKeyAHCGVMQAMMKOBS-RVKKMQEKSA-O
XLogP3.02
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[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

Related Compounds

5-[(R)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293978
5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293989
5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280414
5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199105
5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105023
5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199100
2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293457
2-ethyl-5-[(S)-(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293756
2-ethyl-5-[(S)-(4-fluorophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293491
2-ethyl-5-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294185
5-[(R)-(3,4-difluorophenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293774
5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293962

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7293965) is 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@@H](c3ccc(C)cc3)[NH+]3C[C@H](C)C[C@H](C)C3)c(O)n2n1.
What is the InChIKey of 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is AHCGVMQAMMKOBS-RVKKMQEKSA-O. The full InChI is InChI=1S/C21H28N4OS/c1-5-17-22-21-25(23-17)20(26)19(27-21)18(16-8-6-13(2)7-9-16)24-11-14(3)10-15(4)12-24/h6-9,14-15,18,26H,5,10-12H2,1-4H3/p+1/t14-,15+,18-/m1/s1.
What are the key properties of 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 385.56 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7293965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).