N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide

C27H26N4OS2 — CID 43963783

About N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide

N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 43963783) has the molecular formula C27H26N4OS2 and a molecular weight of 486.67 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
• PubChem CID: 43963783
• Molecular Formula: C27H26N4OS2
• Molecular Weight: 486.67 g/mol
• Exact Mass: 486.15
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
• SMILES: Cc1cccc2sc(N(CCCN(C)C)C(=O)c3cc(-c4cccs4)nc4ccccc34)nc12
• InChI: InChI=1S/C27H26N4OS2/c1-18-9-6-12-24-25(18)29-27(34-24)31(15-8-14-30(2)3)26(32)20-17-22(23-13-7-16-33-23)28-21-11-5-4-10-19(20)21/h4-7,9-13,16-17H,8,14-15H2,1-3H3
• InChIKey: AFNPTBHRUVSRGE-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 49.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.67
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide (CID 43963783) is N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide is Cc1cccc2sc(N(CCCN(C)C)C(=O)c3cc(-c4cccs4)nc4ccccc34)nc12.

What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide?

The InChIKey is AFNPTBHRUVSRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS2/c1-18-9-6-12-24-25(18)29-27(34-24)31(15-8-14-30(2)3)26(32)20-17-22(23-13-7-16-33-23)28-21-11-5-4-10-19(20)21/h4-7,9-13,16-17H,8,14-15H2,1-3H3.

What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide?

N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 486.67 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 43963783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).