N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide

C23H15N3O4S — CID 56507040

IUPACN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide
SMILESCc1oc(-c2cccs2)nc1C(=O)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H15N3O4S/c1-13-19(25-21(30-13)18-10-5-11-31-18)20(27)24-14-6-4-7-15(12-14)26-22(28)16-8-2-3-9-17(16)23(26)29/h2-12H,1H3,(H,24,27)
InChIKeySHRROLXXXQLOAT-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.76
Rot. Bonds4

About N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide

N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide (PubChem CID 56507040) has the molecular formula C23H15N3O4S and a molecular weight of 429.46 g/mol. Its IUPAC name is N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide
PubChem CID56507040
Molecular FormulaC23H15N3O4S
Molecular Weight429.46 g/mol
Exact Mass429.08
IUPAC NameN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide
SMILESCc1oc(-c2cccs2)nc1C(=O)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H15N3O4S/c1-13-19(25-21(30-13)18-10-5-11-31-18)20(27)24-14-6-4-7-15(12-14)26-22(28)16-8-2-3-9-17(16)23(26)29/h2-12H,1H3,(H,24,27)
InChIKeySHRROLXXXQLOAT-UHFFFAOYSA-N
XLogP4.76
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide (CID 56507040) is N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide is Cc1oc(-c2cccs2)nc1C(=O)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide?
The InChIKey is SHRROLXXXQLOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O4S/c1-13-19(25-21(30-13)18-10-5-11-31-18)20(27)24-14-6-4-7-15(12-14)26-22(28)16-8-2-3-9-17(16)23(26)29/h2-12H,1H3,(H,24,27).
What are the key properties of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide?
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide has a molecular weight of 429.46 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 56507040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).