N-benzyl-4-[2-[[3-[cycloheptyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]-3-oxopropyl]amino]ethyl]benzamide

C37H47N5O4S — CID 59263887

About N-benzyl-4-[2-[[3-[cycloheptyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]-3-oxopropyl]amino]ethyl]benzamide

N-benzyl-4-[2-[[3-[cycloheptyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]-3-oxopropyl]amino]ethyl]benzamide (PubChem CID 59263887) has the molecular formula C37H47N5O4S and a molecular weight of 657.88 g/mol. Its IUPAC name is N-benzyl-4-[2-[[3-[cycloheptyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]-3-oxopropyl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-4-[2-[[3-[cycloheptyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]-3-oxopropyl]amino]ethyl]benzamide
• PubChem CID: 59263887
• Molecular Formula: C37H47N5O4S
• Molecular Weight: 657.88 g/mol
• Exact Mass: 657.33
• IUPAC Name: N-benzyl-4-[2-[[3-[cycloheptyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]-3-oxopropyl]amino]ethyl]benzamide
• SMILES: O=C(NCc1ccccc1)c1ccc(CCNCCC(=O)N(CCNCCc2ccc(O)c3[nH]c(=O)sc23)C2CCCCCC2)cc1
• InChI: InChI=1S/C37H47N5O4S/c43-32-17-16-29(35-34(32)41-37(46)47-35)19-22-39-24-25-42(31-10-6-1-2-7-11-31)33(44)20-23-38-21-18-27-12-14-30(15-13-27)36(45)40-26-28-8-4-3-5-9-28/h3-5,8-9,12-17,31,38-39,43H,1-2,6-7,10-11,18-26H2,(H,40,45)(H,41,46)
• InChIKey: REIBCGQGQROOBU-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 126.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.88
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	5
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-benzyl-4-[2-[[3-[cycloheptyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]-3-oxopropyl]amino]ethyl]benzamide?

The IUPAC name of N-benzyl-4-[2-[[3-[cycloheptyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]-3-oxopropyl]amino]ethyl]benzamide (CID 59263887) is N-benzyl-4-[2-[[3-[cycloheptyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]-3-oxopropyl]amino]ethyl]benzamide.

What is the SMILES notation for N-benzyl-4-[2-[[3-[cycloheptyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]-3-oxopropyl]amino]ethyl]benzamide?

The canonical SMILES for N-benzyl-4-[2-[[3-[cycloheptyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]-3-oxopropyl]amino]ethyl]benzamide is O=C(NCc1ccccc1)c1ccc(CCNCCC(=O)N(CCNCCc2ccc(O)c3[nH]c(=O)sc23)C2CCCCCC2)cc1.

What is the InChIKey of N-benzyl-4-[2-[[3-[cycloheptyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]-3-oxopropyl]amino]ethyl]benzamide?

The InChIKey is REIBCGQGQROOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O4S/c43-32-17-16-29(35-34(32)41-37(46)47-35)19-22-39-24-25-42(31-10-6-1-2-7-11-31)33(44)20-23-38-21-18-27-12-14-30(15-13-27)36(45)40-26-28-8-4-3-5-9-28/h3-5,8-9,12-17,31,38-39,43H,1-2,6-7,10-11,18-26H2,(H,40,45)(H,41,46).

What are the key properties of N-benzyl-4-[2-[[3-[cycloheptyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]-3-oxopropyl]amino]ethyl]benzamide?

N-benzyl-4-[2-[[3-[cycloheptyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]-3-oxopropyl]amino]ethyl]benzamide has a molecular weight of 657.88 g/mol, XLogP of 5.13, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[2-[[3-[cycloheptyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]-3-oxopropyl]amino]ethyl]benzamide is sourced from PubChem (CID 59263887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).