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

C23H29N5O — CID 53182065

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

5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 53182065) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propan-2-yl-1,2,4-oxadiazole
• PubChem CID: 53182065
• Molecular Formula: C23H29N5O
• Molecular Weight: 391.52 g/mol
• Exact Mass: 391.24
• IUPAC Name: 5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propan-2-yl-1,2,4-oxadiazole
• SMILES: Cc1ccccc1CN1CCCN(c2ncccc2-c2nc(C(C)C)no2)CC1
• InChI: InChI=1S/C23H29N5O/c1-17(2)21-25-23(29-26-21)20-10-6-11-24-22(20)28-13-7-12-27(14-15-28)16-19-9-5-4-8-18(19)3/h4-6,8-11,17H,7,12-16H2,1-3H3
• InChIKey: GIJZBTFIVWKHHB-UHFFFAOYSA-N
• XLogP: 4.28
• 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	391.52
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 53182065) is 5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propan-2-yl-1,2,4-oxadiazole.

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

The canonical SMILES for 5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propan-2-yl-1,2,4-oxadiazole is Cc1ccccc1CN1CCCN(c2ncccc2-c2nc(C(C)C)no2)CC1.

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

The InChIKey is GIJZBTFIVWKHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-17(2)21-25-23(29-26-21)20-10-6-11-24-22(20)28-13-7-12-27(14-15-28)16-19-9-5-4-8-18(19)3/h4-6,8-11,17H,7,12-16H2,1-3H3.

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

5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 391.52 g/mol, XLogP of 4.28, 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-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 53182065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).