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

C27H30N4O4S — CID 57176492

IUPACethyl 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
SMILESCCOC(=O)C1C(C)=Nc2snc(CN(C)C(C)Cc3ccccc3)c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H30N4O4S/c1-5-35-27(32)23-18(3)28-26-25(24(23)20-12-9-13-21(15-20)31(33)34)22(29-36-26)16-30(4)17(2)14-19-10-7-6-8-11-19/h6-13,15,17,23-24H,5,14,16H2,1-4H3
InChIKeyIATPHGMUHSGBCH-UHFFFAOYSA-N
MW506.63 g/mol
LogP5.53
Rot. Bonds9

About 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

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 (PubChem CID 57176492) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID57176492
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Nameethyl 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
SMILESCCOC(=O)C1C(C)=Nc2snc(CN(C)C(C)Cc3ccccc3)c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H30N4O4S/c1-5-35-27(32)23-18(3)28-26-25(24(23)20-12-9-13-21(15-20)31(33)34)22(29-36-26)16-30(4)17(2)14-19-10-7-6-8-11-19/h6-13,15,17,23-24H,5,14,16H2,1-4H3
InChIKeyIATPHGMUHSGBCH-UHFFFAOYSA-N
XLogP5.53
TPSA97.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.53
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 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
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
ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 54489408
5-O-[3-[4,4-diphenylbutan-2-yl(methyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57036049
methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 91025167
ethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 54056114
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
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
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
diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 1308087

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1C(C)=Nc2snc(CN(C)C(C)Cc3ccccc3)c2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is IATPHGMUHSGBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-5-35-27(32)23-18(3)28-26-25(24(23)20-12-9-13-21(15-20)31(33)34)22(29-36-26)16-30(4)17(2)14-19-10-7-6-8-11-19/h6-13,15,17,23-24H,5,14,16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 506.63 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57176492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).