3,6,6-trimethyl-N-[(1S)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C24H27N3O4 — CID 52536206

IUPAC3,6,6-trimethyl-N-[(1S)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@H](c2nc(-c3ccccc3)no2)C(C)C)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H27N3O4/c1-13(2)19(23-26-21(27-31-23)15-9-7-6-8-10-15)25-22(29)20-14(3)18-16(28)11-24(4,5)12-17(18)30-20/h6-10,13,19H,11-12H2,1-5H3,(H,25,29)/t19-/m0/s1
InChIKeyNMZCNNAITKDDLG-IBGZPJMESA-N
MW421.50 g/mol
LogP4.92
Rot. Bonds5

About 3,6,6-trimethyl-N-[(1S)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

3,6,6-trimethyl-N-[(1S)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 52536206) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3,6,6-trimethyl-N-[(1S)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-N-[(1S)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID52536206
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name3,6,6-trimethyl-N-[(1S)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@H](c2nc(-c3ccccc3)no2)C(C)C)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H27N3O4/c1-13(2)19(23-26-21(27-31-23)15-9-7-6-8-10-15)25-22(29)20-14(3)18-16(28)11-24(4,5)12-17(18)30-20/h6-10,13,19H,11-12H2,1-5H3,(H,25,29)/t19-/m0/s1
InChIKeyNMZCNNAITKDDLG-IBGZPJMESA-N
XLogP4.92
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,6,6-trimethyl-N-[(1S)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 41111734
N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]benzamide
CID 83288740
5-methyl-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-1,2-oxazole-3-carboxamide
CID 95164209
1-methyl-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]pyrazole-4-carboxamide
CID 95156422
5-(4-methylphenyl)-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-1,2-oxazole-3-carboxamide
CID 118984655
N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18832045
(1S)-N,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 59361184
N-[1-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide;hydrochloride
CID 120853886
2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide
CID 47078876
N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-piperidin-1-ylsulfonylbenzamide
CID 172898229
3-methyl-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 17101235
(4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 52500987

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-N-[(1S)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6,6-trimethyl-N-[(1S)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 52536206) is 3,6,6-trimethyl-N-[(1S)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-N-[(1S)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-N-[(1S)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)N[C@H](c2nc(-c3ccccc3)no2)C(C)C)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-N-[(1S)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is NMZCNNAITKDDLG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N3O4/c1-13(2)19(23-26-21(27-31-23)15-9-7-6-8-10-15)25-22(29)20-14(3)18-16(28)11-24(4,5)12-17(18)30-20/h6-10,13,19H,11-12H2,1-5H3,(H,25,29)/t19-/m0/s1.
What are the key properties of 3,6,6-trimethyl-N-[(1S)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
3,6,6-trimethyl-N-[(1S)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-N-[(1S)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 52536206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).