2-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-[(2-methoxyphenyl)methyl]-1,3-oxazole

C21H26N4O4S — CID 124993357

IUPAC2-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-[(2-methoxyphenyl)methyl]-1,3-oxazole
SMILESCOc1ccccc1Cc1cnc([C@H]2CCCN(S(=O)(=O)c3cn(C)nc3C)C2)o1
InChIInChI=1S/C21H26N4O4S/c1-15-20(14-24(2)23-15)30(26,27)25-10-6-8-17(13-25)21-22-12-18(29-21)11-16-7-4-5-9-19(16)28-3/h4-5,7,9,12,14,17H,6,8,10-11,13H2,1-3H3/t17-/m0/s1
InChIKeyPWZNTSKICQIUKN-KRWDZBQOSA-N
MW430.53 g/mol
LogP2.88
Rot. Bonds6

About 2-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-[(2-methoxyphenyl)methyl]-1,3-oxazole

2-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-[(2-methoxyphenyl)methyl]-1,3-oxazole (PubChem CID 124993357) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-[(2-methoxyphenyl)methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-[(2-methoxyphenyl)methyl]-1,3-oxazole
PubChem CID124993357
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name2-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-[(2-methoxyphenyl)methyl]-1,3-oxazole
SMILESCOc1ccccc1Cc1cnc([C@H]2CCCN(S(=O)(=O)c3cn(C)nc3C)C2)o1
InChIInChI=1S/C21H26N4O4S/c1-15-20(14-24(2)23-15)30(26,27)25-10-6-8-17(13-25)21-22-12-18(29-21)11-16-7-4-5-9-19(16)28-3/h4-5,7,9,12,14,17H,6,8,10-11,13H2,1-3H3/t17-/m0/s1
InChIKeyPWZNTSKICQIUKN-KRWDZBQOSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 125023195
2-(3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 125020938
5-[(2-chlorophenyl)methyl]-2-[(2S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-1,3-oxazole
CID 124998057
1-[3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110119817
5-[(2-fluorophenyl)methyl]-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3-oxazole
CID 124978728
1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-piperidin-1-ylethanone
CID 124946373
2-(2,6-dimethoxyphenoxy)-1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 129454065
1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 124963887
[3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 110120018
[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 124962015
[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 110119616
1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 124995446

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-[(2-methoxyphenyl)methyl]-1,3-oxazole?
The IUPAC name of 2-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-[(2-methoxyphenyl)methyl]-1,3-oxazole (CID 124993357) is 2-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-[(2-methoxyphenyl)methyl]-1,3-oxazole.
What is the SMILES notation for 2-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-[(2-methoxyphenyl)methyl]-1,3-oxazole?
The canonical SMILES for 2-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-[(2-methoxyphenyl)methyl]-1,3-oxazole is COc1ccccc1Cc1cnc([C@H]2CCCN(S(=O)(=O)c3cn(C)nc3C)C2)o1.
What is the InChIKey of 2-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-[(2-methoxyphenyl)methyl]-1,3-oxazole?
The InChIKey is PWZNTSKICQIUKN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-15-20(14-24(2)23-15)30(26,27)25-10-6-8-17(13-25)21-22-12-18(29-21)11-16-7-4-5-9-19(16)28-3/h4-5,7,9,12,14,17H,6,8,10-11,13H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-[(2-methoxyphenyl)methyl]-1,3-oxazole?
2-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-[(2-methoxyphenyl)methyl]-1,3-oxazole has a molecular weight of 430.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-[(2-methoxyphenyl)methyl]-1,3-oxazole is sourced from PubChem (CID 124993357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).