N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]fluorene-9-carboxamide

C36H34N2O2S2 — CID 22891493

About N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]fluorene-9-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]fluorene-9-carboxamide (PubChem CID 22891493) has the molecular formula C36H34N2O2S2 and a molecular weight of 590.81 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]fluorene-9-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]fluorene-9-carboxamide
• PubChem CID: 22891493
• Molecular Formula: C36H34N2O2S2
• Molecular Weight: 590.81 g/mol
• Exact Mass: 590.21
• IUPAC Name: N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]fluorene-9-carboxamide
• SMILES: COc1ccc(CCNC(=O)C2(CCCCSc3nc(-c4ccccc4)cs3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C36H34N2O2S2/c1-40-28-19-17-26(18-20-28)21-23-37-34(39)36(31-15-7-5-13-29(31)30-14-6-8-16-32(30)36)22-9-10-24-41-35-38-33(25-42-35)27-11-3-2-4-12-27/h2-8,11-20,25H,9-10,21-24H2,1H3,(H,37,39)
• InChIKey: UOZJUJKMJFAHMX-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.81
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
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-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]fluorene-9-carboxamide?

The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]fluorene-9-carboxamide (CID 22891493) is N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]fluorene-9-carboxamide.

What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]fluorene-9-carboxamide?

The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]fluorene-9-carboxamide is COc1ccc(CCNC(=O)C2(CCCCSc3nc(-c4ccccc4)cs3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]fluorene-9-carboxamide?

The InChIKey is UOZJUJKMJFAHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O2S2/c1-40-28-19-17-26(18-20-28)21-23-37-34(39)36(31-15-7-5-13-29(31)30-14-6-8-16-32(30)36)22-9-10-24-41-35-38-33(25-42-35)27-11-3-2-4-12-27/h2-8,11-20,25H,9-10,21-24H2,1H3,(H,37,39).

What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]fluorene-9-carboxamide?

N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]fluorene-9-carboxamide has a molecular weight of 590.81 g/mol, XLogP of 8.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]fluorene-9-carboxamide is sourced from PubChem (CID 22891493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).