N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide

C29H28N4O2S — CID 43963816

About N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide

N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide (PubChem CID 43963816) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide
• PubChem CID: 43963816
• Molecular Formula: C29H28N4O2S
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.19
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide
• SMILES: COc1cccc2sc(N(CCCN(C)C)C(=O)c3cc(-c4ccccc4)nc4ccccc34)nc12
• InChI: InChI=1S/C29H28N4O2S/c1-32(2)17-10-18-33(29-31-27-25(35-3)15-9-16-26(27)36-29)28(34)22-19-24(20-11-5-4-6-12-20)30-23-14-8-7-13-21(22)23/h4-9,11-16,19H,10,17-18H2,1-3H3
• InChIKey: KJUSCTZJQBWJHI-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	6.12
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-methoxy-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide (CID 43963816) is N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide.

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

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide is COc1cccc2sc(N(CCCN(C)C)C(=O)c3cc(-c4ccccc4)nc4ccccc34)nc12.

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

The InChIKey is KJUSCTZJQBWJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-32(2)17-10-18-33(29-31-27-25(35-3)15-9-16-26(27)36-29)28(34)22-19-24(20-11-5-4-6-12-20)30-23-14-8-7-13-21(22)23/h4-9,11-16,19H,10,17-18H2,1-3H3.

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

N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide has a molecular weight of 496.64 g/mol, XLogP of 6.12, 8 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-methoxy-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 43963816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).