4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide

C27H31N3O4 — CID 55668989

IUPAC4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide
SMILESCC(C)(C)c1noc(CCCC(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C27H31N3O4/c1-27(2,3)26-28-24(34-29-26)12-7-13-25(31)30(16-8-11-20-9-5-4-6-10-20)21-14-15-22-23(19-21)33-18-17-32-22/h4-6,8-11,14-15,19H,7,12-13,16-18H2,1-3H3/b11-8+
InChIKeyJRNQZOUUKRXFDV-DHZHZOJOSA-N
MW461.56 g/mol
LogP5.21
Rot. Bonds8

About 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide

4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide (PubChem CID 55668989) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide.

Molecular Properties

Compound Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide
PubChem CID55668989
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide
SMILESCC(C)(C)c1noc(CCCC(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C27H31N3O4/c1-27(2,3)26-28-24(34-29-26)12-7-13-25(31)30(16-8-11-20-9-5-4-6-10-20)21-14-15-22-23(19-21)33-18-17-32-22/h4-6,8-11,14-15,19H,7,12-13,16-18H2,1-3H3/b11-8+
InChIKeyJRNQZOUUKRXFDV-DHZHZOJOSA-N
XLogP5.21
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide with MolForge

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Related Compounds

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 24578458
N-[4-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-4-oxobutyl]furan-2-carboxamide
CID 31929210
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethyl-N-[(E)-3-phenylprop-2-enyl]pyridine-3-carboxamide
CID 55876252
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-N-[(E)-3-phenylprop-2-enyl]benzamide
CID 18290678
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-carboxamide
CID 18204488
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-yl)-N-[(E)-3-phenylprop-2-enyl]prop-2-enamide
CID 18276874
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxamide
CID 55876253
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)butanamide
CID 87028346
2-(5-bromo-2-oxo-1-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 55391543
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(8-methyl-4-oxoquinazolin-3-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 34133679
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 39708384
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide
CID 38925171

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide?
The IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide (CID 55668989) is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide.
What is the SMILES notation for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide?
The canonical SMILES for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide is CC(C)(C)c1noc(CCCC(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide?
The InChIKey is JRNQZOUUKRXFDV-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-27(2,3)26-28-24(34-29-26)12-7-13-25(31)30(16-8-11-20-9-5-4-6-10-20)21-14-15-22-23(19-21)33-18-17-32-22/h4-6,8-11,14-15,19H,7,12-13,16-18H2,1-3H3/b11-8+.
What are the key properties of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide?
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide has a molecular weight of 461.56 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide is sourced from PubChem (CID 55668989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).