[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate

C24H24N4O5S — CID 29313766

IUPAC[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESCc1nc(-c2cccc(NC(=O)COC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)c2)cs1
InChIInChI=1S/C24H24N4O5S/c1-16-25-20(15-34-16)18-5-4-6-19(13-18)26-23(29)14-33-24(30)17-9-11-27(12-10-17)21-7-2-3-8-22(21)28(31)32/h2-8,13,15,17H,9-12,14H2,1H3,(H,26,29)
InChIKeyLRNLAGLHCKJLSO-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.43
Rot. Bonds7

About [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate

[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 29313766) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
PubChem CID29313766
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Name[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESCc1nc(-c2cccc(NC(=O)COC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)c2)cs1
InChIInChI=1S/C24H24N4O5S/c1-16-25-20(15-34-16)18-5-4-6-19(13-18)26-23(29)14-33-24(30)17-9-11-27(12-10-17)21-7-2-3-8-22(21)28(31)32/h2-8,13,15,17H,9-12,14H2,1H3,(H,26,29)
InChIKeyLRNLAGLHCKJLSO-UHFFFAOYSA-N
XLogP4.43
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.43
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-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835597
[2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835751
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835530
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 31660979
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 8005927
[2-(cyclohexylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835754
2-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 43218994
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 31641305
ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 24593683
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835561
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-[(2-phenoxyacetyl)amino]acetate
CID 55356708
N-(3-acetamidophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26114451

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate (CID 29313766) is [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate is Cc1nc(-c2cccc(NC(=O)COC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)c2)cs1.
What is the InChIKey of [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is LRNLAGLHCKJLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-16-25-20(15-34-16)18-5-4-6-19(13-18)26-23(29)14-33-24(30)17-9-11-27(12-10-17)21-7-2-3-8-22(21)28(31)32/h2-8,13,15,17H,9-12,14H2,1H3,(H,26,29).
What are the key properties of [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 480.55 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 29313766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).