3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole

C22H28N4O4S — CID 92589688

IUPAC3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole
SMILESCCn1ncc(S(=O)(=O)N2CCCCC[C@@H]2c2cc(-c3ccc(OC)cc3)on2)c1C
InChIInChI=1S/C22H28N4O4S/c1-4-25-16(2)22(15-23-25)31(27,28)26-13-7-5-6-8-20(26)19-14-21(30-24-19)17-9-11-18(29-3)12-10-17/h9-12,14-15,20H,4-8,13H2,1-3H3/t20-/m1/s1
InChIKeyGQGUUAQGURBBFM-HXUWFJFHSA-N
MW444.56 g/mol
LogP4.18
Rot. Bonds6

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

3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole (PubChem CID 92589688) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole
PubChem CID92589688
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole
SMILESCCn1ncc(S(=O)(=O)N2CCCCC[C@@H]2c2cc(-c3ccc(OC)cc3)on2)c1C
InChIInChI=1S/C22H28N4O4S/c1-4-25-16(2)22(15-23-25)31(27,28)26-13-7-5-6-8-20(26)19-14-21(30-24-19)17-9-11-18(29-3)12-10-17/h9-12,14-15,20H,4-8,13H2,1-3H3/t20-/m1/s1
InChIKeyGQGUUAQGURBBFM-HXUWFJFHSA-N
XLogP4.18
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-6-methylpyrazine
CID 110114115
5-[1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole
CID 110215753
2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone
CID 110219894
5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole
CID 51591385
2-ethyl-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperidine
CID 19682814
3-[(2R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 92893996
3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
CID 92589648
5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole
CID 92571987
5-methyl-3-[(2R)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole
CID 51584464
1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 46952877
(2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 92502814
5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 50809291

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole?
The IUPAC name of 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole (CID 92589688) is 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole?
The canonical SMILES for 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole is CCn1ncc(S(=O)(=O)N2CCCCC[C@@H]2c2cc(-c3ccc(OC)cc3)on2)c1C.
What is the InChIKey of 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole?
The InChIKey is GQGUUAQGURBBFM-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-4-25-16(2)22(15-23-25)31(27,28)26-13-7-5-6-8-20(26)19-14-21(30-24-19)17-9-11-18(29-3)12-10-17/h9-12,14-15,20H,4-8,13H2,1-3H3/t20-/m1/s1.
What are the key properties of 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole?
3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole has a molecular weight of 444.56 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 92589688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).