ethyl 3-[2-[benzyl(methyl)amino]ethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate

C26H28N4O4S — CID 54557863

IUPACethyl 3-[2-[benzyl(methyl)amino]ethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2snc(CCN(C)Cc3ccccc3)c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H28N4O4S/c1-4-34-26(31)22-17(2)27-25-24(23(22)19-11-8-12-20(15-19)30(32)33)21(28-35-25)13-14-29(3)16-18-9-6-5-7-10-18/h5-12,15,22-23H,4,13-14,16H2,1-3H3
InChIKeyZOKRIELIUCNDGH-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.14
Rot. Bonds9

About ethyl 3-[2-[benzyl(methyl)amino]ethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate

ethyl 3-[2-[benzyl(methyl)amino]ethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 54557863) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is ethyl 3-[2-[benzyl(methyl)amino]ethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[benzyl(methyl)amino]ethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
PubChem CID54557863
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Nameethyl 3-[2-[benzyl(methyl)amino]ethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2snc(CCN(C)Cc3ccccc3)c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H28N4O4S/c1-4-34-26(31)22-17(2)27-25-24(23(22)19-11-8-12-20(15-19)30(32)33)21(28-35-25)13-14-29(3)16-18-9-6-5-7-10-18/h5-12,15,22-23H,4,13-14,16H2,1-3H3
InChIKeyZOKRIELIUCNDGH-UHFFFAOYSA-N
XLogP5.14
TPSA97.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
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

ethyl 6-methyl-3-[[methyl(1-phenylpropan-2-yl)amino]methyl]-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
CID 57176492
ethyl 3-[2-(2-methoxy-2-phenylacetyl)oxyethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
CID 57026799
methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 91025167
5-O-[2-[benzyl(methyl)amino]-1-pyridin-4-ylethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54287687
ethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 54056114
ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 54489408
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54063050
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
5-O-[4-[3,3-diphenylpropyl(methyl)amino]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54364331
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;ethyl acetate;hydrochloride
CID 175544551
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[benzyl(methyl)amino]ethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 3-[2-[benzyl(methyl)amino]ethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate (CID 54557863) is ethyl 3-[2-[benzyl(methyl)amino]ethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-[benzyl(methyl)amino]ethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 3-[2-[benzyl(methyl)amino]ethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate is CCOC(=O)C1C(C)=Nc2snc(CCN(C)Cc3ccccc3)c2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[2-[benzyl(methyl)amino]ethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is ZOKRIELIUCNDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-4-34-26(31)22-17(2)27-25-24(23(22)19-11-8-12-20(15-19)30(32)33)21(28-35-25)13-14-29(3)16-18-9-6-5-7-10-18/h5-12,15,22-23H,4,13-14,16H2,1-3H3.
What are the key properties of ethyl 3-[2-[benzyl(methyl)amino]ethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate?
ethyl 3-[2-[benzyl(methyl)amino]ethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[benzyl(methyl)amino]ethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 54557863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).