2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole

C19H20ClN5O4S — CID 99963948

IUPAC2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](c2nnc(-c3cnc(C)nc3)o2)C1
InChIInChI=1S/C19H20ClN5O4S/c1-12-21-9-14(10-22-12)19-24-23-18(29-19)13-4-3-7-25(11-13)30(26,27)17-8-15(20)5-6-16(17)28-2/h5-6,8-10,13H,3-4,7,11H2,1-2H3/t13-/m0/s1
InChIKeyMCLZAHDDJJTLIE-ZDUSSCGKSA-N
MW449.92 g/mol
LogP3.07
Rot. Bonds5

About 2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole

2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole (PubChem CID 99963948) has the molecular formula C19H20ClN5O4S and a molecular weight of 449.92 g/mol. Its IUPAC name is 2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole
PubChem CID99963948
Molecular FormulaC19H20ClN5O4S
Molecular Weight449.92 g/mol
Exact Mass449.09
IUPAC Name2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](c2nnc(-c3cnc(C)nc3)o2)C1
InChIInChI=1S/C19H20ClN5O4S/c1-12-21-9-14(10-22-12)19-24-23-18(29-19)13-4-3-7-25(11-13)30(26,27)17-8-15(20)5-6-16(17)28-2/h5-6,8-10,13H,3-4,7,11H2,1-2H3/t13-/m0/s1
InChIKeyMCLZAHDDJJTLIE-ZDUSSCGKSA-N
XLogP3.07
TPSA111.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole
CID 99963961
2-[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
CID 97427041
2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 132675744
2-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 99963762
2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 132675743
2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 121069650
2-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 132944448
2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
CID 121117302
2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 132675747
2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 121069570
1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane
CID 121146270
5-chloro-2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 119100836

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole (CID 99963948) is 2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole is COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](c2nnc(-c3cnc(C)nc3)o2)C1.
What is the InChIKey of 2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole?
The InChIKey is MCLZAHDDJJTLIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20ClN5O4S/c1-12-21-9-14(10-22-12)19-24-23-18(29-19)13-4-3-7-25(11-13)30(26,27)17-8-15(20)5-6-16(17)28-2/h5-6,8-10,13H,3-4,7,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole?
2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole has a molecular weight of 449.92 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 99963948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).