[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone

C23H25N5O3S — CID 42545527

IUPAC[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCc1nc2sc([C@@H](c3cccc(C)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1
InChIInChI=1S/C23H25N5O3S/c1-3-18-24-23-28(25-18)22(30)20(32-23)19(16-7-4-6-15(2)14-16)26-9-11-27(12-10-26)21(29)17-8-5-13-31-17/h4-8,13-14,19,30H,3,9-12H2,1-2H3/t19-/m1/s1
InChIKeyXQXNRJIMTLKURU-LJQANCHMSA-N
MW451.55 g/mol
LogP3.51
Rot. Bonds5

About [4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 42545527) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is [4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID42545527
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCc1nc2sc([C@@H](c3cccc(C)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1
InChIInChI=1S/C23H25N5O3S/c1-3-18-24-23-28(25-18)22(30)20(32-23)19(16-7-4-6-15(2)14-16)26-9-11-27(12-10-26)21(29)17-8-5-13-31-17/h4-8,13-14,19,30H,3,9-12H2,1-2H3/t19-/m1/s1
InChIKeyXQXNRJIMTLKURU-LJQANCHMSA-N
XLogP3.51
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

[4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42545501
[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42545537
[4-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(furan-2-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 18576323
[4-[(R)-(2-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42545499
5-[(R)-(4-benzylpiperazin-1-yl)-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677531
5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294030
5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294027
[4-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 30483799
furan-2-yl-[4-[(R)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 30675153
1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 7294471
2-ethyl-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677696
[4-[(S)-(4-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 30880792

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 42545527) is [4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone is CCc1nc2sc([C@@H](c3cccc(C)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1.
What is the InChIKey of [4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is XQXNRJIMTLKURU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-3-18-24-23-28(25-18)22(30)20(32-23)19(16-7-4-6-15(2)14-16)26-9-11-27(12-10-26)21(29)17-8-5-13-31-17/h4-8,13-14,19,30H,3,9-12H2,1-2H3/t19-/m1/s1.
What are the key properties of [4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 451.55 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 42545527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).