4-chloro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]benzamide

C28H32ClN5O2 — CID 93156386

About 4-chloro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]benzamide

4-chloro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]benzamide (PubChem CID 93156386) has the molecular formula C28H32ClN5O2 and a molecular weight of 506.05 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 93156386
• Molecular Formula: C28H32ClN5O2
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.22
• IUPAC Name: 4-chloro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]benzamide
• SMILES: CC[C@H](C)CN(CC(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H32ClN5O2/c1-3-21(2)19-34(28(36)23-9-11-24(29)12-10-23)20-27(35)33-17-15-32(16-18-33)26-14-13-25(30-31-26)22-7-5-4-6-8-22/h4-14,21H,3,15-20H2,1-2H3/t21-/m0/s1
• InChIKey: GMMINTFBBASXKL-NRFANRHFSA-N
• XLogP: 4.63
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 4-chloro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]benzamide (CID 93156386) is 4-chloro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 4-chloro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 4-chloro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]benzamide is CC[C@H](C)CN(CC(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]benzamide?

The InChIKey is GMMINTFBBASXKL-NRFANRHFSA-N. The full InChI is InChI=1S/C28H32ClN5O2/c1-3-21(2)19-34(28(36)23-9-11-24(29)12-10-23)20-27(35)33-17-15-32(16-18-33)26-14-13-25(30-31-26)22-7-5-4-6-8-22/h4-14,21H,3,15-20H2,1-2H3/t21-/m0/s1.

What are the key properties of 4-chloro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]benzamide?

4-chloro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 506.05 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 93156386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).