[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

C24H19ClN4O4 — CID 24519030

IUPAC[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCc1ccc(-c2nnc(-c3ccc(C(=O)OC(C)C(=O)Nc4cccnc4Cl)cc3)o2)cc1
InChIInChI=1S/C24H19ClN4O4/c1-14-5-7-16(8-6-14)22-28-29-23(33-22)17-9-11-18(12-10-17)24(31)32-15(2)21(30)27-19-4-3-13-26-20(19)25/h3-13,15H,1-2H3,(H,27,30)
InChIKeyXGOMNHZOFKIHOT-UHFFFAOYSA-N
MW462.89 g/mol
LogP4.94
Rot. Bonds6

About [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 24519030) has the molecular formula C24H19ClN4O4 and a molecular weight of 462.89 g/mol. Its IUPAC name is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID24519030
Molecular FormulaC24H19ClN4O4
Molecular Weight462.89 g/mol
Exact Mass462.11
IUPAC Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCc1ccc(-c2nnc(-c3ccc(C(=O)OC(C)C(=O)Nc4cccnc4Cl)cc3)o2)cc1
InChIInChI=1S/C24H19ClN4O4/c1-14-5-7-16(8-6-14)22-28-29-23(33-22)17-9-11-18(12-10-17)24(31)32-15(2)21(30)27-19-4-3-13-26-20(19)25/h3-13,15H,1-2H3,(H,27,30)
InChIKeyXGOMNHZOFKIHOT-UHFFFAOYSA-N
XLogP4.94
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18208255
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 24519033
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382785
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953179
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644639
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994939
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310072
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 55484582
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999365
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998635
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
CID 46659185
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740378

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (CID 24519030) is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is Cc1ccc(-c2nnc(-c3ccc(C(=O)OC(C)C(=O)Nc4cccnc4Cl)cc3)o2)cc1.
What is the InChIKey of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is XGOMNHZOFKIHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4/c1-14-5-7-16(8-6-14)22-28-29-23(33-22)17-9-11-18(12-10-17)24(31)32-15(2)21(30)27-19-4-3-13-26-20(19)25/h3-13,15H,1-2H3,(H,27,30).
What are the key properties of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 462.89 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 24519030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).