5-[(3-chlorophenyl)methyl]-2-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,3-oxazole

C19H21ClN4O3S — CID 124952542

IUPAC5-[(3-chlorophenyl)methyl]-2-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,3-oxazole
SMILESCn1cnc(S(=O)(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)c1
InChIInChI=1S/C19H21ClN4O3S/c1-23-12-18(22-13-23)28(25,26)24-7-3-5-15(11-24)19-21-10-17(27-19)9-14-4-2-6-16(20)8-14/h2,4,6,8,10,12-13,15H,3,5,7,9,11H2,1H3/t15-/m1/s1
InChIKeyDPCYOEMTACRYOZ-OAHLLOKOSA-N
MW420.92 g/mol
LogP3.22
Rot. Bonds5

About 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,3-oxazole

5-[(3-chlorophenyl)methyl]-2-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,3-oxazole (PubChem CID 124952542) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-2-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,3-oxazole
PubChem CID124952542
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC Name5-[(3-chlorophenyl)methyl]-2-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,3-oxazole
SMILESCn1cnc(S(=O)(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)c1
InChIInChI=1S/C19H21ClN4O3S/c1-23-12-18(22-13-23)28(25,26)24-7-3-5-15(11-24)19-21-10-17(27-19)9-14-4-2-6-16(20)8-14/h2,4,6,8,10,12-13,15H,3,5,7,9,11H2,1H3/t15-/m1/s1
InChIKeyDPCYOEMTACRYOZ-OAHLLOKOSA-N
XLogP3.22
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chlorophenyl)-6-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyridine
CID 95810668
1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 110099349
1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
CID 110120000
1-[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 125005458
1-[(3S)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-piperidin-1-ylethanone
CID 125005494
[(3S)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-pyridazin-4-ylmethanone
CID 125015020
[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 125002971
[(3S)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 125010271
[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 124994629
5-[(3-fluorophenyl)methyl]-2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3-oxazole
CID 124960502
5-[(3-chlorophenyl)methyl]-2-[(2R)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-1,3-oxazole
CID 124995262
[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 125024608

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,3-oxazole?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,3-oxazole (CID 124952542) is 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,3-oxazole.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,3-oxazole?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,3-oxazole is Cn1cnc(S(=O)(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,3-oxazole?
The InChIKey is DPCYOEMTACRYOZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-23-12-18(22-13-23)28(25,26)24-7-3-5-15(11-24)19-21-10-17(27-19)9-14-4-2-6-16(20)8-14/h2,4,6,8,10,12-13,15H,3,5,7,9,11H2,1H3/t15-/m1/s1.
What are the key properties of 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,3-oxazole?
5-[(3-chlorophenyl)methyl]-2-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,3-oxazole has a molecular weight of 420.92 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,3-oxazole is sourced from PubChem (CID 124952542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).