2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate

C19H21N4O5S+ — CID 5197049

IUPAC2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESCc1c(CCOC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc[n+]1CC#N
InChIInChI=1S/C19H21N4O5S/c1-14-18(29-13-22(14)6-5-20)4-9-28-19(24)15-2-3-16(17(12-15)23(25)26)21-7-10-27-11-8-21/h2-3,12-13H,4,6-11H2,1H3/q+1
InChIKeyHDENVIKTAIGNNY-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.01
Rot. Bonds7

About 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate

2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 5197049) has the molecular formula C19H21N4O5S+ and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID5197049
Molecular FormulaC19H21N4O5S+
Molecular Weight417.47 g/mol
Exact Mass417.12
IUPAC Name2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESCc1c(CCOC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc[n+]1CC#N
InChIInChI=1S/C19H21N4O5S/c1-14-18(29-13-22(14)6-5-20)4-9-28-19(24)15-2-3-16(17(12-15)23(25)26)21-7-10-27-11-8-21/h2-3,12-13H,4,6-11H2,1H3/q+1
InChIKeyHDENVIKTAIGNNY-UHFFFAOYSA-N
XLogP2.01
TPSA109.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.01
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate
CID 5182164
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 7890013
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 3267336
(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3948921
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780879
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 29169236
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378437
butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
CID 22778648
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 42982960
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate (CID 5197049) is 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate is Cc1c(CCOC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc[n+]1CC#N.
What is the InChIKey of 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is HDENVIKTAIGNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N4O5S/c1-14-18(29-13-22(14)6-5-20)4-9-28-19(24)15-2-3-16(17(12-15)23(25)26)21-7-10-27-11-8-21/h2-3,12-13H,4,6-11H2,1H3/q+1.
What are the key properties of 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate?
2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 417.47 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 5197049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).