methyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate

C23H23ClN4O4 — CID 140610312

IUPACmethyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)no2)CC1
InChIInChI=1S/C23H23ClN4O4/c1-31-22(29)16-7-5-15(6-8-16)21-27-20(28-32-21)14-9-11-18(12-10-14)25-23(30)26-19-4-2-3-17(24)13-19/h2-4,9-13,15-16H,5-8H2,1H3,(H2,25,26,30)
InChIKeyDPXRRWQJSKFHPF-UHFFFAOYSA-N
MW454.91 g/mol
LogP5.48
Rot. Bonds5

About methyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate

methyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate (PubChem CID 140610312) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is methyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate
PubChem CID140610312
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Namemethyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)no2)CC1
InChIInChI=1S/C23H23ClN4O4/c1-31-22(29)16-7-5-15(6-8-16)21-27-20(28-32-21)14-9-11-18(12-10-14)25-23(30)26-19-4-2-3-17(24)13-19/h2-4,9-13,15-16H,5-8H2,1H3,(H2,25,26,30)
InChIKeyDPXRRWQJSKFHPF-UHFFFAOYSA-N
XLogP5.48
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

1-(2-chlorophenyl)-3-[3-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50777666
1-tert-butyl-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 75379397
4-chloro-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 53041742
N-(3-acetylphenyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzamide
CID 53057007
N-[4-[5-[1-[(2R)-2-(3-chlorophenoxy)propanoyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 93072631
(3R)-N-(3-chlorophenyl)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 1454485
N-(3-chlorophenyl)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carboxamide
CID 22519523
1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea
CID 167977129
N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dimethoxybenzamide
CID 53041755
2-(4-acetamidophenyl)-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]acetamide
CID 53041723
4-chloro-N-[3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 53041787
1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 46321383

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate (CID 140610312) is methyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)no2)CC1.
What is the InChIKey of methyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate?
The InChIKey is DPXRRWQJSKFHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-31-22(29)16-7-5-15(6-8-16)21-27-20(28-32-21)14-9-11-18(12-10-14)25-23(30)26-19-4-2-3-17(24)13-19/h2-4,9-13,15-16H,5-8H2,1H3,(H2,25,26,30).
What are the key properties of methyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate?
methyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate has a molecular weight of 454.91 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140610312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).