2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide

C22H26N4O3 — CID 71708718

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCCCO2)NCCCCCc1nnc2ccccn12
InChIInChI=1S/C22H26N4O3/c27-22(16-17-9-10-18-19(15-17)29-14-6-13-28-18)23-11-4-1-2-7-20-24-25-21-8-3-5-12-26(20)21/h3,5,8-10,12,15H,1-2,4,6-7,11,13-14,16H2,(H,23,27)
InChIKeyPRGJKDXJTHGARU-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.96
Rot. Bonds8

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide (PubChem CID 71708718) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide
PubChem CID71708718
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCCCO2)NCCCCCc1nnc2ccccn12
InChIInChI=1S/C22H26N4O3/c27-22(16-17-9-10-18-19(15-17)29-14-6-13-28-18)23-11-4-1-2-7-20-24-25-21-8-3-5-12-26(20)21/h3,5,8-10,12,15H,1-2,4,6-7,11,13-14,16H2,(H,23,27)
InChIKeyPRGJKDXJTHGARU-UHFFFAOYSA-N
XLogP2.96
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665
2-(4-pyrrol-1-yloxan-4-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide
CID 91639625
2-(4-methylsulfonylphenyl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 91769600
2-thiophen-3-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 131933799
2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide
CID 91641234
2-[[(2S)-oxolan-2-yl]methoxy]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 124559872
5-bromo-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]furan-2-carboxamide
CID 91947819
5-methoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]furan-2-carboxamide
CID 91793630
N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 110767505
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 110767459
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-hydroxypropyl)acetamide
CID 92670427
2-(4-methoxyphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 27161874

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide (CID 71708718) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide is O=C(Cc1ccc2c(c1)OCCCO2)NCCCCCc1nnc2ccccn12.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide?
The InChIKey is PRGJKDXJTHGARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c27-22(16-17-9-10-18-19(15-17)29-14-6-13-28-18)23-11-4-1-2-7-20-24-25-21-8-3-5-12-26(20)21/h3,5,8-10,12,15H,1-2,4,6-7,11,13-14,16H2,(H,23,27).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide has a molecular weight of 394.48 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide is sourced from PubChem (CID 71708718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).