4-[1-amino-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-N-pyridin-4-ylbenzamide

C27H27N5O3 — CID 68668157

About 4-[1-amino-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-N-pyridin-4-ylbenzamide

4-[1-amino-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-N-pyridin-4-ylbenzamide (PubChem CID 68668157) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-[1-amino-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

• Compound Name: 4-[1-amino-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-N-pyridin-4-ylbenzamide
• PubChem CID: 68668157
• Molecular Formula: C27H27N5O3
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.21
• IUPAC Name: 4-[1-amino-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-N-pyridin-4-ylbenzamide
• SMILES: NC(CC(=O)N1CCC(c2nc3ccccc3o2)CC1)c1ccc(C(=O)Nc2ccncc2)cc1
• InChI: InChI=1S/C27H27N5O3/c28-22(18-5-7-19(8-6-18)26(34)30-21-9-13-29-14-10-21)17-25(33)32-15-11-20(12-16-32)27-31-23-3-1-2-4-24(23)35-27/h1-10,13-14,20,22H,11-12,15-17,28H2,(H,29,30,34)
• InChIKey: FFYNPDJQPVTXGB-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 114.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-N-pyridin-4-ylbenzamide?

The IUPAC name of 4-[1-amino-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-N-pyridin-4-ylbenzamide (CID 68668157) is 4-[1-amino-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-N-pyridin-4-ylbenzamide.

What is the SMILES notation for 4-[1-amino-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-N-pyridin-4-ylbenzamide?

The canonical SMILES for 4-[1-amino-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-N-pyridin-4-ylbenzamide is NC(CC(=O)N1CCC(c2nc3ccccc3o2)CC1)c1ccc(C(=O)Nc2ccncc2)cc1.

What is the InChIKey of 4-[1-amino-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-N-pyridin-4-ylbenzamide?

The InChIKey is FFYNPDJQPVTXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c28-22(18-5-7-19(8-6-18)26(34)30-21-9-13-29-14-10-21)17-25(33)32-15-11-20(12-16-32)27-31-23-3-1-2-4-24(23)35-27/h1-10,13-14,20,22H,11-12,15-17,28H2,(H,29,30,34).

What are the key properties of 4-[1-amino-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-N-pyridin-4-ylbenzamide?

4-[1-amino-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-N-pyridin-4-ylbenzamide has a molecular weight of 469.55 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-amino-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 68668157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).