2-methyl-2-(3-methylphenyl)-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide

C30H32N6OS — CID 71123940

About 2-methyl-2-(3-methylphenyl)-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide

2-methyl-2-(3-methylphenyl)-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide (PubChem CID 71123940) has the molecular formula C30H32N6OS and a molecular weight of 524.69 g/mol. Its IUPAC name is 2-methyl-2-(3-methylphenyl)-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-2-(3-methylphenyl)-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide
• PubChem CID: 71123940
• Molecular Formula: C30H32N6OS
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.24
• IUPAC Name: 2-methyl-2-(3-methylphenyl)-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide
• SMILES: Cc1cccc(C(C)(C)C(=O)Nc2ccc(-c3cnc4nc3NCCCNSc3cccc(c3)N4)cc2)c1
• InChI: InChI=1S/C30H32N6OS/c1-20-7-4-8-22(17-20)30(2,3)28(37)34-23-13-11-21(12-14-23)26-19-32-29-35-24-9-5-10-25(18-24)38-33-16-6-15-31-27(26)36-29/h4-5,7-14,17-19,33H,6,15-16H2,1-3H3,(H,34,37)(H2,31,32,35,36)
• InChIKey: SAUUGIWPTLFEEJ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 90.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylphenyl)-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide?

The IUPAC name of 2-methyl-2-(3-methylphenyl)-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide (CID 71123940) is 2-methyl-2-(3-methylphenyl)-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide.

What is the SMILES notation for 2-methyl-2-(3-methylphenyl)-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide?

The canonical SMILES for 2-methyl-2-(3-methylphenyl)-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide is Cc1cccc(C(C)(C)C(=O)Nc2ccc(-c3cnc4nc3NCCCNSc3cccc(c3)N4)cc2)c1.

What is the InChIKey of 2-methyl-2-(3-methylphenyl)-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide?

The InChIKey is SAUUGIWPTLFEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6OS/c1-20-7-4-8-22(17-20)30(2,3)28(37)34-23-13-11-21(12-14-23)26-19-32-29-35-24-9-5-10-25(18-24)38-33-16-6-15-31-27(26)36-29/h4-5,7-14,17-19,33H,6,15-16H2,1-3H3,(H,34,37)(H2,31,32,35,36).

What are the key properties of 2-methyl-2-(3-methylphenyl)-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide?

2-methyl-2-(3-methylphenyl)-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide has a molecular weight of 524.69 g/mol, XLogP of 6.52, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-(3-methylphenyl)-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide is sourced from PubChem (CID 71123940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).