5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole

C20H25N3O5S — CID 92571987

IUPAC5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole
SMILESO=S(=O)(N1CCCC1)N1CCCCC[C@H]1c1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C20H25N3O5S/c24-29(25,22-9-4-5-10-22)23-11-3-1-2-6-17(23)16-13-19(28-21-16)15-7-8-18-20(12-15)27-14-26-18/h7-8,12-13,17H,1-6,9-11,14H2/t17-/m0/s1
InChIKeyXWODAGXEPYIEPJ-KRWDZBQOSA-N
MW419.50 g/mol
LogP3.33
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole

5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole (PubChem CID 92571987) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole
PubChem CID92571987
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole
SMILESO=S(=O)(N1CCCC1)N1CCCCC[C@H]1c1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C20H25N3O5S/c24-29(25,22-9-4-5-10-22)23-11-3-1-2-6-17(23)16-13-19(28-21-16)15-7-8-18-20(12-15)27-14-26-18/h7-8,12-13,17H,1-6,9-11,14H2/t17-/m0/s1
InChIKeyXWODAGXEPYIEPJ-KRWDZBQOSA-N
XLogP3.33
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-3-[(2R)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole
CID 51584464
5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole
CID 92577440
3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole
CID 92571981
2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol
CID 110219940
5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole
CID 51591385
2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperidin-1-yl)ethanone
CID 20906173
3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 155954340
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 51694751
2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]pyridine
CID 110871717
tert-butyl 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]piperidine-1-carboxylate
CID 67622141
1-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperidine-4-carboxamide
CID 90504580
N-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl]cyclopropanecarboxamide
CID 27370128

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole (CID 92571987) is 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole is O=S(=O)(N1CCCC1)N1CCCCC[C@H]1c1cc(-c2ccc3c(c2)OCO3)on1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole?
The InChIKey is XWODAGXEPYIEPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O5S/c24-29(25,22-9-4-5-10-22)23-11-3-1-2-6-17(23)16-13-19(28-21-16)15-7-8-18-20(12-15)27-14-26-18/h7-8,12-13,17H,1-6,9-11,14H2/t17-/m0/s1.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole?
5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole has a molecular weight of 419.50 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole is sourced from PubChem (CID 92571987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).