5-[2-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-cyclopropyl-1,2,4-oxadiazole

C22H24ClN5O — CID 53182104

About 5-[2-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-cyclopropyl-1,2,4-oxadiazole

5-[2-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-cyclopropyl-1,2,4-oxadiazole (PubChem CID 53182104) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 5-[2-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-cyclopropyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[2-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-cyclopropyl-1,2,4-oxadiazole
• PubChem CID: 53182104
• Molecular Formula: C22H24ClN5O
• Molecular Weight: 409.92 g/mol
• Exact Mass: 409.17
• IUPAC Name: 5-[2-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-cyclopropyl-1,2,4-oxadiazole
• SMILES: Clc1ccccc1CN1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1
• InChI: InChI=1S/C22H24ClN5O/c23-19-7-2-1-5-17(19)15-27-11-4-12-28(14-13-27)21-18(6-3-10-24-21)22-25-20(26-29-22)16-8-9-16/h1-3,5-7,10,16H,4,8-9,11-15H2
• InChIKey: SXXPZZUCGPHEGU-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 58.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.92
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-cyclopropyl-1,2,4-oxadiazole?

The IUPAC name of 5-[2-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-cyclopropyl-1,2,4-oxadiazole (CID 53182104) is 5-[2-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-cyclopropyl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[2-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-cyclopropyl-1,2,4-oxadiazole?

The canonical SMILES for 5-[2-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-cyclopropyl-1,2,4-oxadiazole is Clc1ccccc1CN1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1.

What is the InChIKey of 5-[2-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-cyclopropyl-1,2,4-oxadiazole?

The InChIKey is SXXPZZUCGPHEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c23-19-7-2-1-5-17(19)15-27-11-4-12-28(14-13-27)21-18(6-3-10-24-21)22-25-20(26-29-22)16-8-9-16/h1-3,5-7,10,16H,4,8-9,11-15H2.

What are the key properties of 5-[2-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-cyclopropyl-1,2,4-oxadiazole?

5-[2-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-cyclopropyl-1,2,4-oxadiazole has a molecular weight of 409.92 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-cyclopropyl-1,2,4-oxadiazole is sourced from PubChem (CID 53182104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).