4-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-piperidin-1-ium-1-ylethyl)benzamide

C24H35N4O3+ — CID 7415779

About 4-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-piperidin-1-ium-1-ylethyl)benzamide

4-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-piperidin-1-ium-1-ylethyl)benzamide (PubChem CID 7415779) has the molecular formula C24H35N4O3+ and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-piperidin-1-ium-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-piperidin-1-ium-1-ylethyl)benzamide
• PubChem CID: 7415779
• Molecular Formula: C24H35N4O3+
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.27
• IUPAC Name: 4-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-piperidin-1-ium-1-ylethyl)benzamide
• SMILES: Cc1cc(NC(=O)CN(CC[NH+]2CCCCC2)C(=O)c2ccc(C(C)(C)C)cc2)no1
• InChI: InChI=1S/C24H34N4O3/c1-18-16-21(26-31-18)25-22(29)17-28(15-14-27-12-6-5-7-13-27)23(30)19-8-10-20(11-9-19)24(2,3)4/h8-11,16H,5-7,12-15,17H2,1-4H3,(H,25,26,29)/p+1
• InChIKey: AITSNJZDDKRHOJ-UHFFFAOYSA-O
• XLogP: 2.43
• TPSA: 79.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-piperidin-1-ium-1-ylethyl)benzamide?

The IUPAC name of 4-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-piperidin-1-ium-1-ylethyl)benzamide (CID 7415779) is 4-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-piperidin-1-ium-1-ylethyl)benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-piperidin-1-ium-1-ylethyl)benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-piperidin-1-ium-1-ylethyl)benzamide is Cc1cc(NC(=O)CN(CC[NH+]2CCCCC2)C(=O)c2ccc(C(C)(C)C)cc2)no1.

What is the InChIKey of 4-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-piperidin-1-ium-1-ylethyl)benzamide?

The InChIKey is AITSNJZDDKRHOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H34N4O3/c1-18-16-21(26-31-18)25-22(29)17-28(15-14-27-12-6-5-7-13-27)23(30)19-8-10-20(11-9-19)24(2,3)4/h8-11,16H,5-7,12-15,17H2,1-4H3,(H,25,26,29)/p+1.

What are the key properties of 4-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-piperidin-1-ium-1-ylethyl)benzamide?

4-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-piperidin-1-ium-1-ylethyl)benzamide has a molecular weight of 427.57 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-piperidin-1-ium-1-ylethyl)benzamide is sourced from PubChem (CID 7415779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).