1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone

C21H21N5O4 — CID 1175345

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21N5O4/c27-18(16-3-6-19-20(13-16)30-12-11-29-19)14-26-23-21(22-24-26)15-1-4-17(5-2-15)25-7-9-28-10-8-25/h1-6,13H,7-12,14H2
InChIKeyJWNJXQIQAJGTEW-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.83
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone (PubChem CID 1175345) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone
PubChem CID1175345
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21N5O4/c27-18(16-3-6-19-20(13-16)30-12-11-29-19)14-26-23-21(22-24-26)15-1-4-17(5-2-15)25-7-9-28-10-8-25/h1-6,13H,7-12,14H2
InChIKeyJWNJXQIQAJGTEW-UHFFFAOYSA-N
XLogP1.83
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone
CID 859205
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 859207
1-[(3R)-3-methylpiperidin-1-yl]-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone
CID 1136669
N-(4-fluorophenyl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]acetamide
CID 1166105
N-(2,5-dimethylphenyl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]acetamide
CID 1136633
N-(5-chloro-2-methylphenyl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]acetamide
CID 1166107
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-1-one
CID 731793
4-[4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]phenyl]morpholine
CID 648488
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-morpholin-4-ylphenyl)-4-oxobutanamide
CID 110426277
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone
CID 9450405
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 84603667
1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 3238991

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone (CID 1175345) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone is O=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone?
The InChIKey is JWNJXQIQAJGTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c27-18(16-3-6-19-20(13-16)30-12-11-29-19)14-26-23-21(22-24-26)15-1-4-17(5-2-15)25-7-9-28-10-8-25/h1-6,13H,7-12,14H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 407.43 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 1175345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).