ethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate

C21H18Cl2N4O5 — CID 135255112

IUPACethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1nc([C@H](Cc2ccc(Cl)cc2)NC(=O)Nc2ccc(Cl)cc2)no1
InChIInChI=1S/C21H18Cl2N4O5/c1-2-31-20(29)17(28)19-26-18(27-32-19)16(11-12-3-5-13(22)6-4-12)25-21(30)24-15-9-7-14(23)8-10-15/h3-10,16H,2,11H2,1H3,(H2,24,25,30)/t16-/m0/s1
InChIKeyVIWWOLPAOBCNLE-INIZCTEOSA-N
MW477.30 g/mol
LogP4.23
Rot. Bonds8

About ethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate

ethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate (PubChem CID 135255112) has the molecular formula C21H18Cl2N4O5 and a molecular weight of 477.30 g/mol. Its IUPAC name is ethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate
PubChem CID135255112
Molecular FormulaC21H18Cl2N4O5
Molecular Weight477.30 g/mol
Exact Mass476.07
IUPAC Nameethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1nc([C@H](Cc2ccc(Cl)cc2)NC(=O)Nc2ccc(Cl)cc2)no1
InChIInChI=1S/C21H18Cl2N4O5/c1-2-31-20(29)17(28)19-26-18(27-32-19)16(11-12-3-5-13(22)6-4-12)25-21(30)24-15-9-7-14(23)8-10-15/h3-10,16H,2,11H2,1H3,(H2,24,25,30)/t16-/m0/s1
InChIKeyVIWWOLPAOBCNLE-INIZCTEOSA-N
XLogP4.23
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.30
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 135239063
1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea
CID 135238844
ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate
CID 159601294
1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea
CID 135255180
1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]urea
CID 841933
1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea
CID 10173713
ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate
CID 135255162
2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid
CID 135238910
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
1-(3,4-dichlorophenyl)-3-[2-(4-methoxyphenyl)-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 137282988
methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate
CID 7645627
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 11001050

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate (CID 135255112) is ethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate is CCOC(=O)C(=O)c1nc([C@H](Cc2ccc(Cl)cc2)NC(=O)Nc2ccc(Cl)cc2)no1.
What is the InChIKey of ethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate?
The InChIKey is VIWWOLPAOBCNLE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18Cl2N4O5/c1-2-31-20(29)17(28)19-26-18(27-32-19)16(11-12-3-5-13(22)6-4-12)25-21(30)24-15-9-7-14(23)8-10-15/h3-10,16H,2,11H2,1H3,(H2,24,25,30)/t16-/m0/s1.
What are the key properties of ethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate?
ethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate has a molecular weight of 477.30 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate is sourced from PubChem (CID 135255112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).