N-cycloheptyl-3-[2-(2,6-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide

C30H39F2N3O3S — CID 59158100

About N-cycloheptyl-3-[2-(2,6-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide

N-cycloheptyl-3-[2-(2,6-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide (PubChem CID 59158100) has the molecular formula C30H39F2N3O3S and a molecular weight of 559.72 g/mol. Its IUPAC name is N-cycloheptyl-3-[2-(2,6-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide.

Molecular Properties

• Compound Name: N-cycloheptyl-3-[2-(2,6-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
• PubChem CID: 59158100
• Molecular Formula: C30H39F2N3O3S
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.27
• IUPAC Name: N-cycloheptyl-3-[2-(2,6-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
• SMILES: O=C(CCNCCc1c(F)cccc1F)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCCC1
• InChI: InChI=1S/C30H39F2N3O3S/c31-24-12-8-13-25(32)23(24)16-18-33-19-17-27(37)35(22-10-5-1-2-6-11-22)20-7-3-4-9-21-14-15-26(36)28-29(21)39-30(38)34-28/h8,12-15,22,33,36H,1-7,9-11,16-20H2,(H,34,38)
• InChIKey: BMMHVHLYWRQXMS-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 85.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3-[2-(2,6-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?

The IUPAC name of N-cycloheptyl-3-[2-(2,6-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide (CID 59158100) is N-cycloheptyl-3-[2-(2,6-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide.

What is the SMILES notation for N-cycloheptyl-3-[2-(2,6-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?

The canonical SMILES for N-cycloheptyl-3-[2-(2,6-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide is O=C(CCNCCc1c(F)cccc1F)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCCC1.

What is the InChIKey of N-cycloheptyl-3-[2-(2,6-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?

The InChIKey is BMMHVHLYWRQXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N3O3S/c31-24-12-8-13-25(32)23(24)16-18-33-19-17-27(37)35(22-10-5-1-2-6-11-22)20-7-3-4-9-21-14-15-26(36)28-29(21)39-30(38)34-28/h8,12-15,22,33,36H,1-7,9-11,16-20H2,(H,34,38).

What are the key properties of N-cycloheptyl-3-[2-(2,6-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?

N-cycloheptyl-3-[2-(2,6-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide has a molecular weight of 559.72 g/mol, XLogP of 6.06, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-3-[2-(2,6-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide is sourced from PubChem (CID 59158100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).