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

C20H22ClN5O4S — CID 99963961

IUPAC2-[(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4cnc(C)nc4)o3)C2)cc1Cl
InChIInChI=1S/C20H22ClN5O4S/c1-3-29-18-7-6-16(9-17(18)21)31(27,28)26-8-4-5-14(12-26)19-24-25-20(30-19)15-10-22-13(2)23-11-15/h6-7,9-11,14H,3-5,8,12H2,1-2H3/t14-/m1/s1
InChIKeyPFUKCJLRCRXCTB-CQSZACIVSA-N
MW463.95 g/mol
LogP3.46
Rot. Bonds6

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

2-[(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole (PubChem CID 99963961) has the molecular formula C20H22ClN5O4S and a molecular weight of 463.95 g/mol. Its IUPAC name is 2-[(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole
PubChem CID99963961
Molecular FormulaC20H22ClN5O4S
Molecular Weight463.95 g/mol
Exact Mass463.11
IUPAC Name2-[(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4cnc(C)nc4)o3)C2)cc1Cl
InChIInChI=1S/C20H22ClN5O4S/c1-3-29-18-7-6-16(9-17(18)21)31(27,28)26-8-4-5-14(12-26)19-24-25-20(30-19)15-10-22-13(2)23-11-15/h6-7,9-11,14H,3-5,8,12H2,1-2H3/t14-/m1/s1
InChIKeyPFUKCJLRCRXCTB-CQSZACIVSA-N
XLogP3.46
TPSA111.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.95
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 132944448
2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole
CID 99963948
2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 99963715
2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 99963520
2-[1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 110235511
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
2-(4-fluorophenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole
CID 121069600
N-[2-methoxy-5-[(3S)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 99963709
2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 132672869
2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 121069650
2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
CID 99963554

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole (CID 99963961) is 2-[(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole is CCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4cnc(C)nc4)o3)C2)cc1Cl.
What is the InChIKey of 2-[(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole?
The InChIKey is PFUKCJLRCRXCTB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22ClN5O4S/c1-3-29-18-7-6-16(9-17(18)21)31(27,28)26-8-4-5-14(12-26)19-24-25-20(30-19)15-10-22-13(2)23-11-15/h6-7,9-11,14H,3-5,8,12H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole?
2-[(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole has a molecular weight of 463.95 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 99963961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).