1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea

C16H23N7O2 — CID 127273919

About 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea

1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea (PubChem CID 127273919) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
• PubChem CID: 127273919
• Molecular Formula: C16H23N7O2
• Molecular Weight: 345.41 g/mol
• Exact Mass: 345.19
• IUPAC Name: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
• SMILES: Cc1noc(CNC(=O)NCc2ccc(N3CCN(C)CC3)nc2)n1
• InChI: InChI=1S/C16H23N7O2/c1-12-20-15(25-21-12)11-19-16(24)18-10-13-3-4-14(17-9-13)23-7-5-22(2)6-8-23/h3-4,9H,5-8,10-11H2,1-2H3,(H2,18,19,24)
• InChIKey: NHORSHTUGNNUMM-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 99.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.41
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea?

The IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea (CID 127273919) is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea.

What is the SMILES notation for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea?

The canonical SMILES for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea is Cc1noc(CNC(=O)NCc2ccc(N3CCN(C)CC3)nc2)n1.

What is the InChIKey of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea?

The InChIKey is NHORSHTUGNNUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-12-20-15(25-21-12)11-19-16(24)18-10-13-3-4-14(17-9-13)23-7-5-22(2)6-8-23/h3-4,9H,5-8,10-11H2,1-2H3,(H2,18,19,24).

What are the key properties of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea?

1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea has a molecular weight of 345.41 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 127273919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).