N-butan-2-yl-4-hexyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide

C23H33N3O2S — CID 42663876

About N-butan-2-yl-4-hexyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide

N-butan-2-yl-4-hexyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide (PubChem CID 42663876) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is N-butan-2-yl-4-hexyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-hexyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
• PubChem CID: 42663876
• Molecular Formula: C23H33N3O2S
• Molecular Weight: 415.60 g/mol
• Exact Mass: 415.23
• IUPAC Name: N-butan-2-yl-4-hexyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
• SMILES: CCCCCCc1ccc(C(=O)N(CC(=O)Nc2ncc(C)s2)C(C)CC)cc1
• InChI: InChI=1S/C23H33N3O2S/c1-5-7-8-9-10-19-11-13-20(14-12-19)22(28)26(17(3)6-2)16-21(27)25-23-24-15-18(4)29-23/h11-15,17H,5-10,16H2,1-4H3,(H,24,25,27)
• InChIKey: OUGMRKLZCACHBH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-hexyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide?

The IUPAC name of N-butan-2-yl-4-hexyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide (CID 42663876) is N-butan-2-yl-4-hexyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide.

What is the SMILES notation for N-butan-2-yl-4-hexyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide?

The canonical SMILES for N-butan-2-yl-4-hexyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide is CCCCCCc1ccc(C(=O)N(CC(=O)Nc2ncc(C)s2)C(C)CC)cc1.

What is the InChIKey of N-butan-2-yl-4-hexyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide?

The InChIKey is OUGMRKLZCACHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-5-7-8-9-10-19-11-13-20(14-12-19)22(28)26(17(3)6-2)16-21(27)25-23-24-15-18(4)29-23/h11-15,17H,5-10,16H2,1-4H3,(H,24,25,27).

What are the key properties of N-butan-2-yl-4-hexyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide?

N-butan-2-yl-4-hexyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide has a molecular weight of 415.60 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-hexyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 42663876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).