2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)anilino]-N-pentylacetamide

C28H36N6O4 — CID 58135306

IUPAC2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)anilino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(-c2nn(C)c(=O)o2)ccc1C
InChIInChI=1S/C28H36N6O4/c1-5-6-9-14-29-25(35)18-33(19-26(36)32(4)34-16-22-10-7-8-11-23(22)17-34)24-15-21(13-12-20(24)2)27-30-31(3)28(37)38-27/h7-8,10-13,15H,5-6,9,14,16-19H2,1-4H3,(H,29,35)
InChIKeyIVJSKHOCIKRUPU-UHFFFAOYSA-N
MW520.63 g/mol
LogP2.85
Rot. Bonds11

About 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)anilino]-N-pentylacetamide

2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)anilino]-N-pentylacetamide (PubChem CID 58135306) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)anilino]-N-pentylacetamide.

Molecular Properties

Compound Name2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)anilino]-N-pentylacetamide
PubChem CID58135306
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Name2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)anilino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(-c2nn(C)c(=O)o2)ccc1C
InChIInChI=1S/C28H36N6O4/c1-5-6-9-14-29-25(35)18-33(19-26(36)32(4)34-16-22-10-7-8-11-23(22)17-34)24-15-21(13-12-20(24)2)27-30-31(3)28(37)38-27/h7-8,10-13,15H,5-6,9,14,16-19H2,1-4H3,(H,29,35)
InChIKeyIVJSKHOCIKRUPU-UHFFFAOYSA-N
XLogP2.85
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)anilino]-N-pentylacetamide?
The IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)anilino]-N-pentylacetamide (CID 58135306) is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)anilino]-N-pentylacetamide.
What is the SMILES notation for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)anilino]-N-pentylacetamide?
The canonical SMILES for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)anilino]-N-pentylacetamide is CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(-c2nn(C)c(=O)o2)ccc1C.
What is the InChIKey of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)anilino]-N-pentylacetamide?
The InChIKey is IVJSKHOCIKRUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-5-6-9-14-29-25(35)18-33(19-26(36)32(4)34-16-22-10-7-8-11-23(22)17-34)24-15-21(13-12-20(24)2)27-30-31(3)28(37)38-27/h7-8,10-13,15H,5-6,9,14,16-19H2,1-4H3,(H,29,35).
What are the key properties of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)anilino]-N-pentylacetamide?
2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)anilino]-N-pentylacetamide has a molecular weight of 520.63 g/mol, XLogP of 2.85, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)anilino]-N-pentylacetamide is sourced from PubChem (CID 58135306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).