3-[(2-carbazol-9-ylcyclopropyl)-methylamino]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide

C32H27N5OS — CID 20618707

About 3-[(2-carbazol-9-ylcyclopropyl)-methylamino]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide

3-[(2-carbazol-9-ylcyclopropyl)-methylamino]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide (PubChem CID 20618707) has the molecular formula C32H27N5OS and a molecular weight of 529.67 g/mol. Its IUPAC name is 3-[(2-carbazol-9-ylcyclopropyl)-methylamino]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2-carbazol-9-ylcyclopropyl)-methylamino]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide
• PubChem CID: 20618707
• Molecular Formula: C32H27N5OS
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.19
• IUPAC Name: 3-[(2-carbazol-9-ylcyclopropyl)-methylamino]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide
• SMILES: CN(c1cccc(C(=O)Nc2cccc(-n3cc[nH]c3=S)c2)c1)C1CC1n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C32H27N5OS/c1-35(29-20-30(29)37-27-14-4-2-12-25(27)26-13-3-5-15-28(26)37)23-10-6-8-21(18-23)31(38)34-22-9-7-11-24(19-22)36-17-16-33-32(36)39/h2-19,29-30H,20H2,1H3,(H,33,39)(H,34,38)
• InChIKey: XUEVZVHUSMWJFZ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 57.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-carbazol-9-ylcyclopropyl)-methylamino]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide?

The IUPAC name of 3-[(2-carbazol-9-ylcyclopropyl)-methylamino]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide (CID 20618707) is 3-[(2-carbazol-9-ylcyclopropyl)-methylamino]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide.

What is the SMILES notation for 3-[(2-carbazol-9-ylcyclopropyl)-methylamino]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide?

The canonical SMILES for 3-[(2-carbazol-9-ylcyclopropyl)-methylamino]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide is CN(c1cccc(C(=O)Nc2cccc(-n3cc[nH]c3=S)c2)c1)C1CC1n1c2ccccc2c2ccccc21.

What is the InChIKey of 3-[(2-carbazol-9-ylcyclopropyl)-methylamino]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide?

The InChIKey is XUEVZVHUSMWJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5OS/c1-35(29-20-30(29)37-27-14-4-2-12-25(27)26-13-3-5-15-28(26)37)23-10-6-8-21(18-23)31(38)34-22-9-7-11-24(19-22)36-17-16-33-32(36)39/h2-19,29-30H,20H2,1H3,(H,33,39)(H,34,38).

What are the key properties of 3-[(2-carbazol-9-ylcyclopropyl)-methylamino]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide?

3-[(2-carbazol-9-ylcyclopropyl)-methylamino]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide has a molecular weight of 529.67 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-carbazol-9-ylcyclopropyl)-methylamino]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide is sourced from PubChem (CID 20618707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).