5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole

C15H19N3O4S — CID 122567822

IUPAC5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole
SMILESCOc1ccc(-c2ccno2)cc1S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C15H19N3O4S/c1-21-14-4-3-12(13-5-7-17-22-13)11-15(14)23(19,20)18-9-2-6-16-8-10-18/h3-5,7,11,16H,2,6,8-10H2,1H3
InChIKeyVMUARVIKGREMQU-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.33
Rot. Bonds4

About 5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole

5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole (PubChem CID 122567822) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole
PubChem CID122567822
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole
SMILESCOc1ccc(-c2ccno2)cc1S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C15H19N3O4S/c1-21-14-4-3-12(13-5-7-17-22-13)11-15(14)23(19,20)18-9-2-6-16-8-10-18/h3-5,7,11,16H,2,6,8-10H2,1H3
InChIKeyVMUARVIKGREMQU-UHFFFAOYSA-N
XLogP1.33
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963342
2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 53098024
hydron;1-(2-methoxyphenyl)sulfonylpiperazine;chloride
CID 51066589
1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane
CID 120707034
1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
CID 849991
5,6,7,8-tetramethoxy-2-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)chromen-4-one
CID 141103639
1-(5-ethyl-2-methoxyphenyl)sulfonylpyrrolidine
CID 6457843
1-(5-tert-butyl-2-methoxyphenyl)sulfonylpyrrolidine
CID 935087
1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid
CID 161059985
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
[3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 50751693
N-cyclooctyl-2-methoxy-4-(1,2-oxazol-5-yl)benzenesulfonamide
CID 53094869

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole?
The IUPAC name of 5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole (CID 122567822) is 5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole.
What is the SMILES notation for 5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole?
The canonical SMILES for 5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole is COc1ccc(-c2ccno2)cc1S(=O)(=O)N1CCCNCC1.
What is the InChIKey of 5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole?
The InChIKey is VMUARVIKGREMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-21-14-4-3-12(13-5-7-17-22-13)11-15(14)23(19,20)18-9-2-6-16-8-10-18/h3-5,7,11,16H,2,6,8-10H2,1H3.
What are the key properties of 5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole?
5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole has a molecular weight of 337.40 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole is sourced from PubChem (CID 122567822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).