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

C28H36F2N4O3S — CID 24963574

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

N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide (PubChem CID 24963574) has the molecular formula C28H36F2N4O3S and a molecular weight of 546.68 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide.

Molecular Properties

• Compound Name: N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide
• PubChem CID: 24963574
• Molecular Formula: C28H36F2N4O3S
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide
• SMILES: O=C(CCNCCc1ccccc1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCC(F)(F)CC1
• InChI: InChI=1S/C28H36F2N4O3S/c29-28(30)13-8-22(9-14-28)34(24(36)12-17-31-15-10-20-4-2-1-3-5-20)19-18-32-16-11-21-6-7-23(35)25-26(21)38-27(37)33-25/h1-7,22,31-32,35H,8-19H2,(H,33,37)
• InChIKey: DKPOHJVYRRHCBG-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 97.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide (CID 24963574) is N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide.

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

The canonical SMILES for N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide is O=C(CCNCCc1ccccc1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCC(F)(F)CC1.

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

The InChIKey is DKPOHJVYRRHCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O3S/c29-28(30)13-8-22(9-14-28)34(24(36)12-17-31-15-10-20-4-2-1-3-5-20)19-18-32-16-11-21-6-7-23(35)25-26(21)38-27(37)33-25/h1-7,22,31-32,35H,8-19H2,(H,33,37).

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

N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide has a molecular weight of 546.68 g/mol, XLogP of 4.06, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide is sourced from PubChem (CID 24963574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).