methyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate

C22H21ClN4O4S — CID 30674358

IUPACmethyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN([C@@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1
InChIInChI=1S/C22H21ClN4O4S/c1-30-21(29)14-8-10-26(11-9-14)17(13-4-6-15(23)7-5-13)18-20(28)27-22(32-18)24-19(25-27)16-3-2-12-31-16/h2-7,12,14,17,28H,8-11H2,1H3/t17-/m0/s1
InChIKeyROQNOMBAPLNLTQ-KRWDZBQOSA-N
MW472.95 g/mol
LogP4.38
Rot. Bonds5

About methyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate

methyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate (PubChem CID 30674358) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is methyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate
PubChem CID30674358
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC Namemethyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN([C@@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1
InChIInChI=1S/C22H21ClN4O4S/c1-30-21(29)14-8-10-26(11-9-14)17(13-4-6-15(23)7-5-13)18-20(28)27-22(32-18)24-19(25-27)16-3-2-12-31-16/h2-7,12,14,17,28H,8-11H2,1H3/t17-/m0/s1
InChIKeyROQNOMBAPLNLTQ-KRWDZBQOSA-N
XLogP4.38
TPSA93.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[(R)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 51640246
methyl 1-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 18574973
5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286552
methyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate
CID 16810284
5-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30634095
ethyl 1-[(S)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(3-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 92784189
5-[(4-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810273
1-[furan-2-yl-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxamide
CID 16810375
5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675022
1-[4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazin-1-yl]ethanone
CID 16810233
ethyl 1-[(4-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 4114098
5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30634170

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate (CID 30674358) is methyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN([C@@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1.
What is the InChIKey of methyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate?
The InChIKey is ROQNOMBAPLNLTQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c1-30-21(29)14-8-10-26(11-9-14)17(13-4-6-15(23)7-5-13)18-20(28)27-22(32-18)24-19(25-27)16-3-2-12-31-16/h2-7,12,14,17,28H,8-11H2,1H3/t17-/m0/s1.
What are the key properties of methyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate?
methyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate has a molecular weight of 472.95 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 30674358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).