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

C22H28N4O3S — CID 30676271

IUPACmethyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate
SMILESCCc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCC(C(=O)OC)CC2)cc1
InChIInChI=1S/C22H28N4O3S/c1-4-14-6-8-15(9-7-14)18(25-12-10-16(11-13-25)21(28)29-3)19-20(27)26-22(30-19)23-17(5-2)24-26/h6-9,16,18,27H,4-5,10-13H2,1-3H3/t18-/m1/s1
InChIKeyCZOZWELGKMPWMN-GOSISDBHSA-N
MW428.56 g/mol
LogP3.60
Rot. Bonds6

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

methyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate (PubChem CID 30676271) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is methyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate
PubChem CID30676271
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Namemethyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate
SMILESCCc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCC(C(=O)OC)CC2)cc1
InChIInChI=1S/C22H28N4O3S/c1-4-14-6-8-15(9-7-14)18(25-12-10-16(11-13-25)21(28)29-3)19-20(27)26-22(30-19)23-17(5-2)24-26/h6-9,16,18,27H,4-5,10-13H2,1-3H3/t18-/m1/s1
InChIKeyCZOZWELGKMPWMN-GOSISDBHSA-N
XLogP3.60
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate
CID 18576064
methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 18576063
methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 18576060
methyl 1-[(S)-(4-ethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 30676321
methyl 1-[(S)-(3,4-dimethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 30676351
methyl 1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-fluorophenyl)methyl]piperidine-4-carboxylate
CID 7293828
methyl 1-[(R)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 30676206
methyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 30676311
methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 18576066
1-[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperazin-1-yl]ethanone
CID 7294487
2-ethyl-5-[(S)-(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294224
2-ethyl-5-[(S)-(4-hydroxypiperidin-1-yl)-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294569

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate (CID 30676271) is methyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate is CCc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCC(C(=O)OC)CC2)cc1.
What is the InChIKey of methyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate?
The InChIKey is CZOZWELGKMPWMN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-4-14-6-8-15(9-7-14)18(25-12-10-16(11-13-25)21(28)29-3)19-20(27)26-22(30-19)23-17(5-2)24-26/h6-9,16,18,27H,4-5,10-13H2,1-3H3/t18-/m1/s1.
What are the key properties of methyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate?
methyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate has a molecular weight of 428.56 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 30676271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).