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

C21H25N5O5S — CID 26562710

IUPACethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN([C@@H](c2ccc([N+](=O)[O-])cc2)c2sc3nc(CC)nn3c2O)C1
InChIInChI=1S/C21H25N5O5S/c1-3-16-22-21-25(23-16)19(27)18(32-21)17(13-7-9-15(10-8-13)26(29)30)24-11-5-6-14(12-24)20(28)31-4-2/h7-10,14,17,27H,3-6,11-12H2,1-2H3/t14-,17+/m1/s1
InChIKeyIBNCVRCFYJWJCK-PBHICJAKSA-N
MW459.53 g/mol
LogP3.33
Rot. Bonds7

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

ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-3-carboxylate (PubChem CID 26562710) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-3-carboxylate
PubChem CID26562710
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Nameethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN([C@@H](c2ccc([N+](=O)[O-])cc2)c2sc3nc(CC)nn3c2O)C1
InChIInChI=1S/C21H25N5O5S/c1-3-16-22-21-25(23-16)19(27)18(32-21)17(13-7-9-15(10-8-13)26(29)30)24-11-5-6-14(12-24)20(28)31-4-2/h7-10,14,17,27H,3-6,11-12H2,1-2H3/t14-,17+/m1/s1
InChIKeyIBNCVRCFYJWJCK-PBHICJAKSA-N
XLogP3.33
TPSA123.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate
CID 51474132
ethyl (3S)-1-[(R)-(4-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 51722735
ethyl (3S)-1-[(R)-(4-ethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 51474140
2-ethyl-5-[(3-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18575988
ethyl (3S)-1-[(R)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 51722732
ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 27280328
2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293746
5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-nitrophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293956
ethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 41105841
ethyl (3S)-1-[(S)-(2-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 41105837
2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110382052
ethyl (3R)-1-[(R)-(2-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 98378200

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-3-carboxylate (CID 26562710) is ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN([C@@H](c2ccc([N+](=O)[O-])cc2)c2sc3nc(CC)nn3c2O)C1.
What is the InChIKey of ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is IBNCVRCFYJWJCK-PBHICJAKSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-3-16-22-21-25(23-16)19(27)18(32-21)17(13-7-9-15(10-8-13)26(29)30)24-11-5-6-14(12-24)20(28)31-4-2/h7-10,14,17,27H,3-6,11-12H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 459.53 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 26562710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).