2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C19H23N5O3S — CID 7293746

IUPAC2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCC(C)CC3)c(O)n2n1
InChIInChI=1S/C19H23N5O3S/c1-3-15-20-19-23(21-15)18(25)17(28-19)16(22-10-8-12(2)9-11-22)13-4-6-14(7-5-13)24(26)27/h4-7,12,16,25H,3,8-11H2,1-2H3/t16-/m1/s1
InChIKeyKZXPZDYKJFVUFB-MRXNPFEDSA-N
MW401.49 g/mol
LogP3.79
Rot. Bonds5

About 2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7293746) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7293746
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCC(C)CC3)c(O)n2n1
InChIInChI=1S/C19H23N5O3S/c1-3-15-20-19-23(21-15)18(25)17(28-19)16(22-10-8-12(2)9-11-22)13-4-6-14(7-5-13)24(26)27/h4-7,12,16,25H,3,8-11H2,1-2H3/t16-/m1/s1
InChIKeyKZXPZDYKJFVUFB-MRXNPFEDSA-N
XLogP3.79
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-ethyl-5-[(3-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18575988
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
2-ethyl-5-[(S)-(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293756
5-[(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576014
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
1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 3341718
2-ethyl-5-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810540
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
2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293495
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 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) is 2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCC(C)CC3)c(O)n2n1.
What is the InChIKey of 2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is KZXPZDYKJFVUFB-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-3-15-20-19-23(21-15)18(25)17(28-19)16(22-10-8-12(2)9-11-22)13-4-6-14(7-5-13)24(26)27/h4-7,12,16,25H,3,8-11H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 401.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7293746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).