ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate

C20H25N5O4S — CID 3239730

IUPACethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2cccc(OC)c2)c2sc3nc(C)nn3c2O)CC1
InChIInChI=1S/C20H25N5O4S/c1-4-29-20(27)24-10-8-23(9-11-24)16(14-6-5-7-15(12-14)28-3)17-18(26)25-19(30-17)21-13(2)22-25/h5-7,12,16,26H,4,8-11H2,1-3H3
InChIKeyAIQAEWYTQGMVPB-UHFFFAOYSA-N
MW431.52 g/mol
LogP2.68
Rot. Bonds5

About ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate (PubChem CID 3239730) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate
PubChem CID3239730
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Nameethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2cccc(OC)c2)c2sc3nc(C)nn3c2O)CC1
InChIInChI=1S/C20H25N5O4S/c1-4-29-20(27)24-10-8-23(9-11-24)16(14-6-5-7-15(12-14)28-3)17-18(26)25-19(30-17)21-13(2)22-25/h5-7,12,16,26H,4,8-11H2,1-3H3
InChIKeyAIQAEWYTQGMVPB-UHFFFAOYSA-N
XLogP2.68
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

5-[(R)-(3-methoxyphenyl)-piperidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105262
ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 30880522
5-[(R)-(3-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30881024
1-[(3-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one
CID 110381717
5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105292
ethyl 4-[(S)-(2-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazine-1-carboxylate
CID 7199293
5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675291
2-ethyl-5-[(R)-[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294373
2-ethyl-5-[(R)-(3-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677259
5-[(S)-(4-ethoxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30483769
2-ethyl-5-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810540
ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazine-1-carboxylate
CID 16810228

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate (CID 3239730) is ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(c2cccc(OC)c2)c2sc3nc(C)nn3c2O)CC1.
What is the InChIKey of ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is AIQAEWYTQGMVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-4-29-20(27)24-10-8-23(9-11-24)16(14-6-5-7-15(12-14)28-3)17-18(26)25-19(30-17)21-13(2)22-25/h5-7,12,16,26H,4,8-11H2,1-3H3.
What are the key properties of ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 431.52 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 3239730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).