2-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole

C26H23Cl2FN4O — CID 92656860

IUPAC2-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
SMILESCc1ccc(Cl)cc1N1CCN([C@@H](c2ccc(F)cc2)c2nnc(-c3ccccc3Cl)o2)CC1
InChIInChI=1S/C26H23Cl2FN4O/c1-17-6-9-19(27)16-23(17)32-12-14-33(15-13-32)24(18-7-10-20(29)11-8-18)26-31-30-25(34-26)21-4-2-3-5-22(21)28/h2-11,16,24H,12-15H2,1H3/t24-/m0/s1
InChIKeyBCNLVSJQTFWDJU-DEOSSOPVSA-N
MW497.40 g/mol
LogP6.40
Rot. Bonds5

About 2-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole

2-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole (PubChem CID 92656860) has the molecular formula C26H23Cl2FN4O and a molecular weight of 497.40 g/mol. Its IUPAC name is 2-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
PubChem CID92656860
Molecular FormulaC26H23Cl2FN4O
Molecular Weight497.40 g/mol
Exact Mass496.12
IUPAC Name2-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
SMILESCc1ccc(Cl)cc1N1CCN([C@@H](c2ccc(F)cc2)c2nnc(-c3ccccc3Cl)o2)CC1
InChIInChI=1S/C26H23Cl2FN4O/c1-17-6-9-19(27)16-23(17)32-12-14-33(15-13-32)24(18-7-10-20(29)11-8-18)26-31-30-25(34-26)21-4-2-3-5-22(21)28/h2-11,16,24H,12-15H2,1H3/t24-/m0/s1
InChIKeyBCNLVSJQTFWDJU-DEOSSOPVSA-N
XLogP6.40
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
CID 22432872
2-(2-chlorophenyl)-5-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-oxadiazole;hydrochloride
CID 146051667
2-(2-chlorophenyl)-5-[phenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 20944843
2-(4-chlorophenyl)-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-1,3,4-oxadiazole
CID 92724535
2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 92719971
3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline
CID 40646118
2-(2-chlorophenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 18088347
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline
CID 22432969
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine
CID 1443850
1-(5-chloro-2-methylphenyl)-5-[phenyl(pyrrolidin-1-yl)methyl]tetrazole
CID 171977006
2-[(R)-(4-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 92734451
2-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92707823

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole (CID 92656860) is 2-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole is Cc1ccc(Cl)cc1N1CCN([C@@H](c2ccc(F)cc2)c2nnc(-c3ccccc3Cl)o2)CC1.
What is the InChIKey of 2-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole?
The InChIKey is BCNLVSJQTFWDJU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23Cl2FN4O/c1-17-6-9-19(27)16-23(17)32-12-14-33(15-13-32)24(18-7-10-20(29)11-8-18)26-31-30-25(34-26)21-4-2-3-5-22(21)28/h2-11,16,24H,12-15H2,1H3/t24-/m0/s1.
What are the key properties of 2-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole?
2-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole has a molecular weight of 497.40 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 92656860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).