2-[3-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]phenyl]-5-methyl-1,3,4-oxadiazole

C23H20ClN3O3S — CID 53493130

IUPAC2-[3-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]phenyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(-c2cccc(-c3nc(C4CCOCC4)oc3Sc3ccc(Cl)cc3)c2)o1
InChIInChI=1S/C23H20ClN3O3S/c1-14-26-27-22(29-14)17-4-2-3-16(13-17)20-23(31-19-7-5-18(24)6-8-19)30-21(25-20)15-9-11-28-12-10-15/h2-8,13,15H,9-12H2,1H3
InChIKeyKBXUYTHKBWXECW-UHFFFAOYSA-N
MW453.95 g/mol
LogP6.40
Rot. Bonds5

About 2-[3-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]phenyl]-5-methyl-1,3,4-oxadiazole

2-[3-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]phenyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 53493130) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 2-[3-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]phenyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]phenyl]-5-methyl-1,3,4-oxadiazole
PubChem CID53493130
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name2-[3-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]phenyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(-c2cccc(-c3nc(C4CCOCC4)oc3Sc3ccc(Cl)cc3)c2)o1
InChIInChI=1S/C23H20ClN3O3S/c1-14-26-27-22(29-14)17-4-2-3-16(13-17)20-23(31-19-7-5-18(24)6-8-19)30-21(25-20)15-9-11-28-12-10-15/h2-8,13,15H,9-12H2,1H3
InChIKeyKBXUYTHKBWXECW-UHFFFAOYSA-N
XLogP6.40
TPSA74.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]phenyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[3-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]phenyl]-5-methyl-1,3,4-oxadiazole (CID 53493130) is 2-[3-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]phenyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]phenyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]phenyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(-c2cccc(-c3nc(C4CCOCC4)oc3Sc3ccc(Cl)cc3)c2)o1.
What is the InChIKey of 2-[3-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]phenyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is KBXUYTHKBWXECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-14-26-27-22(29-14)17-4-2-3-16(13-17)20-23(31-19-7-5-18(24)6-8-19)30-21(25-20)15-9-11-28-12-10-15/h2-8,13,15H,9-12H2,1H3.
What are the key properties of 2-[3-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]phenyl]-5-methyl-1,3,4-oxadiazole?
2-[3-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]phenyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 453.95 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]phenyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 53493130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).