[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone

C13H18Cl2N4O2 — CID 95623376

About [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone

[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone (PubChem CID 95623376) has the molecular formula C13H18Cl2N4O2 and a molecular weight of 333.22 g/mol. Its IUPAC name is [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
• PubChem CID: 95623376
• Molecular Formula: C13H18Cl2N4O2
• Molecular Weight: 333.22 g/mol
• Exact Mass: 332.08
• IUPAC Name: [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
• SMILES: Cc1nc(CN2CCN(C(=O)[C@]3(C)CC3(Cl)Cl)CC2)no1
• InChI: InChI=1S/C13H18Cl2N4O2/c1-9-16-10(17-21-9)7-18-3-5-19(6-4-18)11(20)12(2)8-13(12,14)15/h3-8H2,1-2H3/t12-/m0/s1
• InChIKey: RFHUTAZTNNQGCA-LBPRGKRZSA-N
• XLogP: 1.61
• TPSA: 62.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.22
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone (CID 95623376) is [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone is Cc1nc(CN2CCN(C(=O)[C@]3(C)CC3(Cl)Cl)CC2)no1.

What is the InChIKey of [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone?

The InChIKey is RFHUTAZTNNQGCA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18Cl2N4O2/c1-9-16-10(17-21-9)7-18-3-5-19(6-4-18)11(20)12(2)8-13(12,14)15/h3-8H2,1-2H3/t12-/m0/s1.

What are the key properties of [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone?

[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 333.22 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 95623376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).