(2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide

C28H33N3O3 — CID 95083824

About (2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide

(2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide (PubChem CID 95083824) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
• PubChem CID: 95083824
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: (2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
• SMILES: Cc1ccc(-c2nc3cc(C(=O)N4CCC([C@H](C)C(=O)NC5CCCC5)CC4)ccc3o2)cc1
• InChI: InChI=1S/C28H33N3O3/c1-18-7-9-21(10-8-18)27-30-24-17-22(11-12-25(24)34-27)28(33)31-15-13-20(14-16-31)19(2)26(32)29-23-5-3-4-6-23/h7-12,17,19-20,23H,3-6,13-16H2,1-2H3,(H,29,32)/t19-/m0/s1
• InChIKey: DBQVMEUBRVICRD-IBGZPJMESA-N
• XLogP: 5.35
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide?

The IUPAC name of (2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide (CID 95083824) is (2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide.

What is the SMILES notation for (2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide?

The canonical SMILES for (2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide is Cc1ccc(-c2nc3cc(C(=O)N4CCC([C@H](C)C(=O)NC5CCCC5)CC4)ccc3o2)cc1.

What is the InChIKey of (2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide?

The InChIKey is DBQVMEUBRVICRD-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33N3O3/c1-18-7-9-21(10-8-18)27-30-24-17-22(11-12-25(24)34-27)28(33)31-15-13-20(14-16-31)19(2)26(32)29-23-5-3-4-6-23/h7-12,17,19-20,23H,3-6,13-16H2,1-2H3,(H,29,32)/t19-/m0/s1.

What are the key properties of (2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide?

(2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide has a molecular weight of 459.59 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 95083824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).