N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide

C22H23N3O5 — CID 8017592

IUPACN-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nnc([C@@H]3COc4ccccc4O3)o2)cc1
InChIInChI=1S/C22H23N3O5/c1-2-3-6-13-27-16-11-9-15(10-12-16)20(26)23-22-25-24-21(30-22)19-14-28-17-7-4-5-8-18(17)29-19/h4-5,7-12,19H,2-3,6,13-14H2,1H3,(H,23,25,26)/t19-/m0/s1
InChIKeySQPMEJUESLUDJB-IBGZPJMESA-N
MW409.44 g/mol
LogP4.40
Rot. Bonds8

About N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide

N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide (PubChem CID 8017592) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide
PubChem CID8017592
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC NameN-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nnc([C@@H]3COc4ccccc4O3)o2)cc1
InChIInChI=1S/C22H23N3O5/c1-2-3-6-13-27-16-11-9-15(10-12-16)20(26)23-22-25-24-21(30-22)19-14-28-17-7-4-5-8-18(17)29-19/h4-5,7-12,19H,2-3,6,13-14H2,1H3,(H,23,25,26)/t19-/m0/s1
InChIKeySQPMEJUESLUDJB-IBGZPJMESA-N
XLogP4.40
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 4151913
methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 7158241
4-acetyl-N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 3400052
4-[butyl(methyl)sulfamoyl]-N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4170406
N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]-3-methoxybenzamide
CID 5153054
N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-methoxybenzamide
CID 7158216
N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-methylbenzamide
CID 7158202
N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 41066800
N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-propoxybenzamide
CID 7105997
(2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945342
4-butoxy-N-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)benzamide
CID 4053542
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 51209163

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide?
The IUPAC name of N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide (CID 8017592) is N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide.
What is the SMILES notation for N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide?
The canonical SMILES for N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)Nc2nnc([C@@H]3COc4ccccc4O3)o2)cc1.
What is the InChIKey of N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide?
The InChIKey is SQPMEJUESLUDJB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O5/c1-2-3-6-13-27-16-11-9-15(10-12-16)20(26)23-22-25-24-21(30-22)19-14-28-17-7-4-5-8-18(17)29-19/h4-5,7-12,19H,2-3,6,13-14H2,1H3,(H,23,25,26)/t19-/m0/s1.
What are the key properties of N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide?
N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide has a molecular weight of 409.44 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide is sourced from PubChem (CID 8017592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).