9-[4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-[(4-methoxyphenyl)methyl]fluorene-9-carboxamide

C38H40N4O2S — CID 22636168

About 9-[4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-[(4-methoxyphenyl)methyl]fluorene-9-carboxamide

9-[4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-[(4-methoxyphenyl)methyl]fluorene-9-carboxamide (PubChem CID 22636168) has the molecular formula C38H40N4O2S and a molecular weight of 616.83 g/mol. Its IUPAC name is 9-[4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-[(4-methoxyphenyl)methyl]fluorene-9-carboxamide.

Molecular Properties

• Compound Name: 9-[4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-[(4-methoxyphenyl)methyl]fluorene-9-carboxamide
• PubChem CID: 22636168
• Molecular Formula: C38H40N4O2S
• Molecular Weight: 616.83 g/mol
• Exact Mass: 616.29
• IUPAC Name: 9-[4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-[(4-methoxyphenyl)methyl]fluorene-9-carboxamide
• SMILES: COc1ccc(CNC(=O)C2(CCCCN3CCCN(c4nc5ccccc5s4)CC3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C38H40N4O2S/c1-44-29-19-17-28(18-20-29)27-39-36(43)38(32-13-4-2-11-30(32)31-12-3-5-14-33(31)38)21-8-9-22-41-23-10-24-42(26-25-41)37-40-34-15-6-7-16-35(34)45-37/h2-7,11-20H,8-10,21-27H2,1H3,(H,39,43)
• InChIKey: FNYMJPMTAOLENS-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.83
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
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 9-[4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-[(4-methoxyphenyl)methyl]fluorene-9-carboxamide?

The IUPAC name of 9-[4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-[(4-methoxyphenyl)methyl]fluorene-9-carboxamide (CID 22636168) is 9-[4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-[(4-methoxyphenyl)methyl]fluorene-9-carboxamide.

What is the SMILES notation for 9-[4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-[(4-methoxyphenyl)methyl]fluorene-9-carboxamide?

The canonical SMILES for 9-[4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-[(4-methoxyphenyl)methyl]fluorene-9-carboxamide is COc1ccc(CNC(=O)C2(CCCCN3CCCN(c4nc5ccccc5s4)CC3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 9-[4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-[(4-methoxyphenyl)methyl]fluorene-9-carboxamide?

The InChIKey is FNYMJPMTAOLENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O2S/c1-44-29-19-17-28(18-20-29)27-39-36(43)38(32-13-4-2-11-30(32)31-12-3-5-14-33(31)38)21-8-9-22-41-23-10-24-42(26-25-41)37-40-34-15-6-7-16-35(34)45-37/h2-7,11-20H,8-10,21-27H2,1H3,(H,39,43).

What are the key properties of 9-[4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-[(4-methoxyphenyl)methyl]fluorene-9-carboxamide?

9-[4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-[(4-methoxyphenyl)methyl]fluorene-9-carboxamide has a molecular weight of 616.83 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-[(4-methoxyphenyl)methyl]fluorene-9-carboxamide is sourced from PubChem (CID 22636168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).