1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C26H24BrN5O4S — CID 3729576

About 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 3729576) has the molecular formula C26H24BrN5O4S and a molecular weight of 582.48 g/mol. Its IUPAC name is 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• PubChem CID: 3729576
• Molecular Formula: C26H24BrN5O4S
• Molecular Weight: 582.48 g/mol
• Exact Mass: 581.07
• IUPAC Name: 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• SMILES: Cc1sc(C2CCN(C(=O)CCc3nc(-c4cccc([N+](=O)[O-])c4)no3)CC2)nc1-c1ccc(Br)cc1
• InChI: InChI=1S/C26H24BrN5O4S/c1-16-24(17-5-7-20(27)8-6-17)29-26(37-16)18-11-13-31(14-12-18)23(33)10-9-22-28-25(30-36-22)19-3-2-4-21(15-19)32(34)35/h2-8,15,18H,9-14H2,1H3
• InChIKey: LGXMFTXGDREDCB-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 115.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.48
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 3729576) is 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

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

The canonical SMILES for 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is Cc1sc(C2CCN(C(=O)CCc3nc(-c4cccc([N+](=O)[O-])c4)no3)CC2)nc1-c1ccc(Br)cc1.

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

The InChIKey is LGXMFTXGDREDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN5O4S/c1-16-24(17-5-7-20(27)8-6-17)29-26(37-16)18-11-13-31(14-12-18)23(33)10-9-22-28-25(30-36-22)19-3-2-4-21(15-19)32(34)35/h2-8,15,18H,9-14H2,1H3.

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

1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 582.48 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 3729576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).