N-[1-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)piperidin-4-yl]propanamide

C27H36N4O4S — CID 68702240

About N-[1-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)piperidin-4-yl]propanamide

N-[1-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)piperidin-4-yl]propanamide (PubChem CID 68702240) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is N-[1-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)piperidin-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[1-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)piperidin-4-yl]propanamide
• PubChem CID: 68702240
• Molecular Formula: C27H36N4O4S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.25
• IUPAC Name: N-[1-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)piperidin-4-yl]propanamide
• SMILES: CCC(=O)NC1CCN(CCNCCc2ccc(O)c3[nH]c(=O)sc23)CC1OCCc1ccccc1
• InChI: InChI=1S/C27H36N4O4S/c1-2-24(33)29-21-11-15-31(18-23(21)35-17-12-19-6-4-3-5-7-19)16-14-28-13-10-20-8-9-22(32)25-26(20)36-27(34)30-25/h3-9,21,23,28,32H,2,10-18H2,1H3,(H,29,33)(H,30,34)
• InChIKey: NPRJRGHEFXSXMQ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 106.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)piperidin-4-yl]propanamide?

The IUPAC name of N-[1-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)piperidin-4-yl]propanamide (CID 68702240) is N-[1-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)piperidin-4-yl]propanamide.

What is the SMILES notation for N-[1-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)piperidin-4-yl]propanamide?

The canonical SMILES for N-[1-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)piperidin-4-yl]propanamide is CCC(=O)NC1CCN(CCNCCc2ccc(O)c3[nH]c(=O)sc23)CC1OCCc1ccccc1.

What is the InChIKey of N-[1-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)piperidin-4-yl]propanamide?

The InChIKey is NPRJRGHEFXSXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-2-24(33)29-21-11-15-31(18-23(21)35-17-12-19-6-4-3-5-7-19)16-14-28-13-10-20-8-9-22(32)25-26(20)36-27(34)30-25/h3-9,21,23,28,32H,2,10-18H2,1H3,(H,29,33)(H,30,34).

What are the key properties of N-[1-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)piperidin-4-yl]propanamide?

N-[1-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)piperidin-4-yl]propanamide has a molecular weight of 512.68 g/mol, XLogP of 2.66, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)piperidin-4-yl]propanamide is sourced from PubChem (CID 68702240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).