(2S)-N-(3,5-dichlorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]propanamide

C18H24Cl2N4O2+2 — CID 8994056

About (2S)-N-(3,5-dichlorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]propanamide

(2S)-N-(3,5-dichlorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 8994056) has the molecular formula C18H24Cl2N4O2+2 and a molecular weight of 399.32 g/mol. Its IUPAC name is (2S)-N-(3,5-dichlorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(3,5-dichlorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]propanamide
• PubChem CID: 8994056
• Molecular Formula: C18H24Cl2N4O2+2
• Molecular Weight: 399.32 g/mol
• Exact Mass: 398.13
• IUPAC Name: (2S)-N-(3,5-dichlorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]propanamide
• SMILES: Cc1cc(C[NH+]2CC[NH+]([C@@H](C)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)no1
• InChI: InChI=1S/C18H22Cl2N4O2/c1-12-7-17(22-26-12)11-23-3-5-24(6-4-23)13(2)18(25)21-16-9-14(19)8-15(20)10-16/h7-10,13H,3-6,11H2,1-2H3,(H,21,25)/p+2/t13-/m0/s1
• InChIKey: LAWRAIZZDGADLD-ZDUSSCGKSA-P
• XLogP: 0.60
• TPSA: 64.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.32
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dichlorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]propanamide?

The IUPAC name of (2S)-N-(3,5-dichlorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]propanamide (CID 8994056) is (2S)-N-(3,5-dichlorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]propanamide.

What is the SMILES notation for (2S)-N-(3,5-dichlorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]propanamide?

The canonical SMILES for (2S)-N-(3,5-dichlorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]propanamide is Cc1cc(C[NH+]2CC[NH+]([C@@H](C)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)no1.

What is the InChIKey of (2S)-N-(3,5-dichlorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]propanamide?

The InChIKey is LAWRAIZZDGADLD-ZDUSSCGKSA-P. The full InChI is InChI=1S/C18H22Cl2N4O2/c1-12-7-17(22-26-12)11-23-3-5-24(6-4-23)13(2)18(25)21-16-9-14(19)8-15(20)10-16/h7-10,13H,3-6,11H2,1-2H3,(H,21,25)/p+2/t13-/m0/s1.

What are the key properties of (2S)-N-(3,5-dichlorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]propanamide?

(2S)-N-(3,5-dichlorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 399.32 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3,5-dichlorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 8994056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).