methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate

C18H22N4O6 — CID 5109294

IUPACmethyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OC)co1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N4O6/c1-3-4-5-10-21(11-16-20-15(12-28-16)17(23)27-2)18(24)19-13-6-8-14(9-7-13)22(25)26/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,24)
InChIKeyGPSIEEYVZYVMMS-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.59
Rot. Bonds9

About methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 5109294) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID5109294
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Namemethyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OC)co1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N4O6/c1-3-4-5-10-21(11-16-20-15(12-28-16)17(23)27-2)18(24)19-13-6-8-14(9-7-13)22(25)26/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,24)
InChIKeyGPSIEEYVZYVMMS-UHFFFAOYSA-N
XLogP3.59
TPSA127.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(4-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
CID 4004369
methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 4013634
methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197489
methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4030458
methyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate
CID 811012
N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 3531368
methyl 2-[[pentyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 7356750
methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4672610
methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate
CID 4006125
ethyl 4-[[3-methoxypropyl-[[4-(3-methoxypropylcarbamoyl)-1,3-oxazol-2-yl]methyl]carbamoyl]amino]benzoate
CID 3624648
methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 811008
methyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197485

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate (CID 5109294) is methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate is CCCCCN(Cc1nc(C(=O)OC)co1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is GPSIEEYVZYVMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-3-4-5-10-21(11-16-20-15(12-28-16)17(23)27-2)18(24)19-13-6-8-14(9-7-13)22(25)26/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,24).
What are the key properties of methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 5109294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).