1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

C26H24BrClN4O2S — CID 23936131

About 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one (PubChem CID 23936131) has the molecular formula C26H24BrClN4O2S and a molecular weight of 571.93 g/mol. Its IUPAC name is 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
• PubChem CID: 23936131
• Molecular Formula: C26H24BrClN4O2S
• Molecular Weight: 571.93 g/mol
• Exact Mass: 570.05
• IUPAC Name: 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
• SMILES: O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)N1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1
• InChI: InChI=1S/C26H24BrClN4O2S/c27-20-4-1-3-19(15-20)22-16-35-26(29-22)18-11-13-32(14-12-18)24(33)6-2-5-23-30-25(31-34-23)17-7-9-21(28)10-8-17/h1,3-4,7-10,15-16,18H,2,5-6,11-14H2
• InChIKey: JTUWYGYGEBIJHI-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 72.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.93
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one?

The IUPAC name of 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one (CID 23936131) is 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one.

What is the SMILES notation for 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one?

The canonical SMILES for 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one is O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)N1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1.

What is the InChIKey of 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one?

The InChIKey is JTUWYGYGEBIJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN4O2S/c27-20-4-1-3-19(15-20)22-16-35-26(29-22)18-11-13-32(14-12-18)24(33)6-2-5-23-30-25(31-34-23)17-7-9-21(28)10-8-17/h1,3-4,7-10,15-16,18H,2,5-6,11-14H2.

What are the key properties of 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one?

1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one has a molecular weight of 571.93 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one is sourced from PubChem (CID 23936131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).