furan-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone

C23H26N5O6S+ — CID 2049683

IUPACfuran-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cc([C@@H](c2sc3ncnn3c2O)[NH+]2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H25N5O6S/c1-31-16-11-14(12-17(32-2)19(16)33-3)18(20-22(30)28-23(35-20)24-13-25-28)26-6-8-27(9-7-26)21(29)15-5-4-10-34-15/h4-5,10-13,18,30H,6-9H2,1-3H3/p+1/t18-/m0/s1
InChIKeyGZOWTIPTMJJUKE-SFHVURJKSA-O
MW500.56 g/mol
LogP1.25
Rot. Bonds7

About furan-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone

furan-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 2049683) has the molecular formula C23H26N5O6S+ and a molecular weight of 500.56 g/mol. Its IUPAC name is furan-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID2049683
Molecular FormulaC23H26N5O6S+
Molecular Weight500.56 g/mol
Exact Mass500.16
IUPAC Namefuran-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cc([C@@H](c2sc3ncnn3c2O)[NH+]2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H25N5O6S/c1-31-16-11-14(12-17(32-2)19(16)33-3)18(20-22(30)28-23(35-20)24-13-25-28)26-6-8-27(9-7-26)21(29)15-5-4-10-34-15/h4-5,10-13,18,30H,6-9H2,1-3H3/p+1/t18-/m0/s1
InChIKeyGZOWTIPTMJJUKE-SFHVURJKSA-O
XLogP1.25
TPSA116.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze furan-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

furan-2-yl-[4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 16807486
5-[(S)-(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2144931
5-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2149037
5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 6359466
2-methyl-5-[(S)-morpholin-4-ium-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105323
methyl 1-[(R)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate
CID 2144909
5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2049691
5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2144941
methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 2148941
5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148857
5-[(R)-(3-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2149163
5-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807458

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 2049683) is furan-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is COc1cc([C@@H](c2sc3ncnn3c2O)[NH+]2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC.
What is the InChIKey of furan-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is GZOWTIPTMJJUKE-SFHVURJKSA-O. The full InChI is InChI=1S/C23H25N5O6S/c1-31-16-11-14(12-17(32-2)19(16)33-3)18(20-22(30)28-23(35-20)24-13-25-28)26-6-8-27(9-7-26)21(29)15-5-4-10-34-15/h4-5,10-13,18,30H,6-9H2,1-3H3/p+1/t18-/m0/s1.
What are the key properties of furan-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
furan-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 500.56 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 2049683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).