5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole

C21H26N4O4S — CID 110215753

IUPAC5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole
SMILESCCn1cc(S(=O)(=O)N2CCCCCC2c2cc(-c3ccc(OC)cc3)no2)cn1
InChIInChI=1S/C21H26N4O4S/c1-3-24-15-18(14-22-24)30(26,27)25-12-6-4-5-7-20(25)21-13-19(23-29-21)16-8-10-17(28-2)11-9-16/h8-11,13-15,20H,3-7,12H2,1-2H3
InChIKeyHMTXHWLSTJICPR-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.87
Rot. Bonds6

About 5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole

5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole (PubChem CID 110215753) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole
PubChem CID110215753
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole
SMILESCCn1cc(S(=O)(=O)N2CCCCCC2c2cc(-c3ccc(OC)cc3)no2)cn1
InChIInChI=1S/C21H26N4O4S/c1-3-24-15-18(14-22-24)30(26,27)25-12-6-4-5-7-20(25)21-13-19(23-29-21)16-8-10-17(28-2)11-9-16/h8-11,13-15,20H,3-7,12H2,1-2H3
InChIKeyHMTXHWLSTJICPR-UHFFFAOYSA-N
XLogP3.87
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-methyl-1,2-oxazole
CID 110215743
5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 50809291
3-(4-fluorophenyl)-5-(1-pyridin-3-ylsulfonylazepan-2-yl)-1,2-oxazole
CID 110215758
3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole
CID 92589688
3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
CID 138005808
2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 110247160
[2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]azepan-1-yl]-thiophen-2-ylmethanone
CID 110214505
1-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 17060302
3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]azepan-1-yl]sulfonylthiolane 1,1-dioxide
CID 110215757
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 5008973

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole?
The IUPAC name of 5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole (CID 110215753) is 5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole?
The canonical SMILES for 5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole is CCn1cc(S(=O)(=O)N2CCCCCC2c2cc(-c3ccc(OC)cc3)no2)cn1.
What is the InChIKey of 5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole?
The InChIKey is HMTXHWLSTJICPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-3-24-15-18(14-22-24)30(26,27)25-12-6-4-5-7-20(25)21-13-19(23-29-21)16-8-10-17(28-2)11-9-16/h8-11,13-15,20H,3-7,12H2,1-2H3.
What are the key properties of 5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole?
5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole has a molecular weight of 430.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 110215753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).