3-(1-imidazol-1-ylbutan-2-yl)-1-methyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]urea

C17H21N7O2 — CID 121496407

About 3-(1-imidazol-1-ylbutan-2-yl)-1-methyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]urea

3-(1-imidazol-1-ylbutan-2-yl)-1-methyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]urea (PubChem CID 121496407) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-(1-imidazol-1-ylbutan-2-yl)-1-methyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-(1-imidazol-1-ylbutan-2-yl)-1-methyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]urea
• PubChem CID: 121496407
• Molecular Formula: C17H21N7O2
• Molecular Weight: 355.40 g/mol
• Exact Mass: 355.18
• IUPAC Name: 3-(1-imidazol-1-ylbutan-2-yl)-1-methyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]urea
• SMILES: CCC(Cn1ccnc1)NC(=O)N(C)Cc1nc(-c2ccncc2)no1
• InChI: InChI=1S/C17H21N7O2/c1-3-14(10-24-9-8-19-12-24)20-17(25)23(2)11-15-21-16(22-26-15)13-4-6-18-7-5-13/h4-9,12,14H,3,10-11H2,1-2H3,(H,20,25)
• InChIKey: MQHWGJLIGRYJKR-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 101.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.40
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-imidazol-1-ylbutan-2-yl)-1-methyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]urea?

The IUPAC name of 3-(1-imidazol-1-ylbutan-2-yl)-1-methyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]urea (CID 121496407) is 3-(1-imidazol-1-ylbutan-2-yl)-1-methyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]urea.

What is the SMILES notation for 3-(1-imidazol-1-ylbutan-2-yl)-1-methyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]urea?

The canonical SMILES for 3-(1-imidazol-1-ylbutan-2-yl)-1-methyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]urea is CCC(Cn1ccnc1)NC(=O)N(C)Cc1nc(-c2ccncc2)no1.

What is the InChIKey of 3-(1-imidazol-1-ylbutan-2-yl)-1-methyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]urea?

The InChIKey is MQHWGJLIGRYJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-3-14(10-24-9-8-19-12-24)20-17(25)23(2)11-15-21-16(22-26-15)13-4-6-18-7-5-13/h4-9,12,14H,3,10-11H2,1-2H3,(H,20,25).

What are the key properties of 3-(1-imidazol-1-ylbutan-2-yl)-1-methyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]urea?

3-(1-imidazol-1-ylbutan-2-yl)-1-methyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]urea has a molecular weight of 355.40 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-imidazol-1-ylbutan-2-yl)-1-methyl-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]urea is sourced from PubChem (CID 121496407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).