[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

C19H21N3O5S2 — CID 42970300

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N2CCCC(C)C2)n1
InChIInChI=1S/C19H21N3O5S2/c1-12-4-3-7-21(9-12)17(23)10-27-18(24)15-8-14(22(25)26)5-6-16(15)29-19-20-13(2)11-28-19/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3
InChIKeySUUZYGJPERGYFW-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.93
Rot. Bonds6

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (PubChem CID 42970300) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
PubChem CID42970300
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N2CCCC(C)C2)n1
InChIInChI=1S/C19H21N3O5S2/c1-12-4-3-7-21(9-12)17(23)10-27-18(24)15-8-14(22(25)26)5-6-16(15)29-19-20-13(2)11-28-19/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3
InChIKeySUUZYGJPERGYFW-UHFFFAOYSA-N
XLogP3.93
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.93
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'}

Analyze [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-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

ethyl 4-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 35974123
ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 35990037
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2078734
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7761524
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2636736
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 16961974
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 4023864
[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 42307025
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2637548
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2636732
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7362037
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2640171

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (CID 42970300) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N2CCCC(C)C2)n1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The InChIKey is SUUZYGJPERGYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-12-4-3-7-21(9-12)17(23)10-27-18(24)15-8-14(22(25)26)5-6-16(15)29-19-20-13(2)11-28-19/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate has a molecular weight of 435.53 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is sourced from PubChem (CID 42970300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).