N-[(3-chlorophenyl)methyl]-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxamide

C21H16ClN3O5 — CID 29131878

IUPACN-[(3-chlorophenyl)methyl]-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(=O)oc2cc(OCc3noc(C(=O)NCc4cccc(Cl)c4)n3)ccc12
InChIInChI=1S/C21H16ClN3O5/c1-12-7-19(26)29-17-9-15(5-6-16(12)17)28-11-18-24-21(30-25-18)20(27)23-10-13-3-2-4-14(22)8-13/h2-9H,10-11H2,1H3,(H,23,27)
InChIKeyLSEJUQONGPIAMY-UHFFFAOYSA-N
MW425.83 g/mol
LogP3.65
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxamide

N-[(3-chlorophenyl)methyl]-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 29131878) has the molecular formula C21H16ClN3O5 and a molecular weight of 425.83 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID29131878
Molecular FormulaC21H16ClN3O5
Molecular Weight425.83 g/mol
Exact Mass425.08
IUPAC NameN-[(3-chlorophenyl)methyl]-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(=O)oc2cc(OCc3noc(C(=O)NCc4cccc(Cl)c4)n3)ccc12
InChIInChI=1S/C21H16ClN3O5/c1-12-7-19(26)29-17-9-15(5-6-16(12)17)28-11-18-24-21(30-25-18)20(27)23-10-13-3-2-4-14(22)8-13/h2-9H,10-11H2,1H3,(H,23,27)
InChIKeyLSEJUQONGPIAMY-UHFFFAOYSA-N
XLogP3.65
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-acetamidophenoxy)methyl]-N-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 45495301
4-methyl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]chromen-2-one
CID 164886608
N-(2-aminoethyl)-2-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]acetamide
CID 11947976
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
N-[(3-chlorophenyl)methyl]-7-methoxy-4-oxochromene-2-carboxamide
CID 51998294
7-[2-(3-chlorophenyl)prop-2-enoxy]-4-methylchromen-2-one
CID 88863475
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
CID 17465642
N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
CID 7946928
(2,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8778362
3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 29127360
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2098370
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844029

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxamide (CID 29131878) is N-[(3-chlorophenyl)methyl]-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(=O)oc2cc(OCc3noc(C(=O)NCc4cccc(Cl)c4)n3)ccc12.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is LSEJUQONGPIAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O5/c1-12-7-19(26)29-17-9-15(5-6-16(12)17)28-11-18-24-21(30-25-18)20(27)23-10-13-3-2-4-14(22)8-13/h2-9H,10-11H2,1H3,(H,23,27).
What are the key properties of N-[(3-chlorophenyl)methyl]-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxamide?
N-[(3-chlorophenyl)methyl]-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 425.83 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 29131878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).