ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate

C21H25N3O5 — CID 109151140

IUPACethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCC(C(=O)Nc3cc(C)on3)CC2)cc1
InChIInChI=1S/C21H25N3O5/c1-3-28-21(27)16-8-10-17(11-9-16)22-19(25)14-4-6-15(7-5-14)20(26)23-18-12-13(2)29-24-18/h8-12,14-15H,3-7H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyGKLSLJXCHIDMRF-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.54
Rot. Bonds6

About ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate

ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate (PubChem CID 109151140) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
PubChem CID109151140
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Nameethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCC(C(=O)Nc3cc(C)on3)CC2)cc1
InChIInChI=1S/C21H25N3O5/c1-3-28-21(27)16-8-10-17(11-9-16)22-19(25)14-4-6-15(7-5-14)20(26)23-18-12-13(2)29-24-18/h8-12,14-15H,3-7H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyGKLSLJXCHIDMRF-UHFFFAOYSA-N
XLogP3.54
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate with MolForge

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Related Compounds

4-N-(5-methyl-1,2-oxazol-3-yl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150357
ethyl 4-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149492
ethyl 4-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112989355
1-N-(3,5-dimethylphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)cyclohexane-1,4-dicarboxamide
CID 109150712
ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 19630791
ethyl 4-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-5-carbonyl]amino]benzoate
CID 109270516
ethyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109200797
ethyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]pyridazine-3-carbonyl]amino]benzoate
CID 109130228
ethyl 4-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyridine-4-carbonyl]amino]benzoate
CID 109178880
2-butoxyethyl 4-(cyclopropanecarbonylamino)benzoate
CID 52709382
N-[4-[(5-methyl-1,2-oxazol-3-yl)amino]phenyl]oxane-4-carboxamide
CID 112990399
ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enoyl]amino]benzoate
CID 108824057

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate (CID 109151140) is ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCC(C(=O)Nc3cc(C)on3)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate?
The InChIKey is GKLSLJXCHIDMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-3-28-21(27)16-8-10-17(11-9-16)22-19(25)14-4-6-15(7-5-14)20(26)23-18-12-13(2)29-24-18/h8-12,14-15H,3-7H2,1-2H3,(H,22,25)(H,23,24,26).
What are the key properties of ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate?
ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate has a molecular weight of 399.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 109151140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).