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

C19H23F2N4OS+ — CID 7293774

IUPAC5-[(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
SMILESCCc1nc2sc([C@@H](c3ccc(F)c(F)c3)[NH+]3CCC(C)CC3)c(O)n2n1
InChIInChI=1S/C19H22F2N4OS/c1-3-15-22-19-25(23-15)18(26)17(27-19)16(24-8-6-11(2)7-9-24)12-4-5-13(20)14(21)10-12/h4-5,10-11,16,26H,3,6-9H2,1-2H3/p+1/t16-/m1/s1
InChIKeyDMQHLPGLPDQNQU-MRXNPFEDSA-O
MW393.48 g/mol
LogP2.74
Rot. Bonds4

About 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

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 (PubChem CID 7293774) has the molecular formula C19H23F2N4OS+ and a molecular weight of 393.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID7293774
Molecular FormulaC19H23F2N4OS+
Molecular Weight393.48 g/mol
Exact Mass393.16
IUPAC Name5-[(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
SMILESCCc1nc2sc([C@@H](c3ccc(F)c(F)c3)[NH+]3CCC(C)CC3)c(O)n2n1
InChIInChI=1S/C19H22F2N4OS/c1-3-15-22-19-25(23-15)18(26)17(27-19)16(24-8-6-11(2)7-9-24)12-4-5-13(20)14(21)10-12/h4-5,10-11,16,26H,3,6-9H2,1-2H3/p+1/t16-/m1/s1
InChIKeyDMQHLPGLPDQNQU-MRXNPFEDSA-O
XLogP2.74
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-5-[(R)-(3-methoxyphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293762
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
5-[(R)-(4-chlorophenyl)-morpholin-4-ium-4-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294055
2-ethyl-5-[(S)-(3-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294065
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-[(R)-(2-fluorophenyl)-piperidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293569
5-[(S)-(3-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294270
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)-[(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-[(S)-(4-ethoxy-3-methoxyphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199052
5-[(R)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293617
5-[(3,4-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16822855

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc2sc([C@@H](c3ccc(F)c(F)c3)[NH+]3CCC(C)CC3)c(O)n2n1.
What is the InChIKey of 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?
The InChIKey is DMQHLPGLPDQNQU-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H22F2N4OS/c1-3-15-22-19-25(23-15)18(26)17(27-19)16(24-8-6-11(2)7-9-24)12-4-5-13(20)14(21)10-12/h4-5,10-11,16,26H,3,6-9H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 393.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7293774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).