6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide

C21H24N4OS — CID 178081700

About 6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide

6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 178081700) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: 6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
• PubChem CID: 178081700
• Molecular Formula: C21H24N4OS
• Molecular Weight: 380.52 g/mol
• Exact Mass: 380.17
• IUPAC Name: 6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
• SMILES: CN(C)c1ccc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCCCC3)cc1
• InChI: InChI=1S/C21H24N4OS/c1-25(2)13-10-8-12(9-11-13)16-14-6-4-3-5-7-15(14)24-21-17(16)18(22)19(27-21)20(23)26/h8-11H,3-7,22H2,1-2H3,(H2,23,26)
• InChIKey: YGZJMZPHWXUQTQ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 85.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.52
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide?

The IUPAC name of 6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide (CID 178081700) is 6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide.

What is the SMILES notation for 6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide?

The canonical SMILES for 6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide is CN(C)c1ccc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCCCC3)cc1.

What is the InChIKey of 6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide?

The InChIKey is YGZJMZPHWXUQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-25(2)13-10-8-12(9-11-13)16-14-6-4-3-5-7-15(14)24-21-17(16)18(22)19(27-21)20(23)26/h8-11H,3-7,22H2,1-2H3,(H2,23,26).

What are the key properties of 6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide?

6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 380.52 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 178081700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).