N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide

C28H20N4O2S2 — CID 40983376

About N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide

N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 40983376) has the molecular formula C28H20N4O2S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide
• PubChem CID: 40983376
• Molecular Formula: C28H20N4O2S2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.10
• IUPAC Name: N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide
• SMILES: COc1cccc2sc(N(Cc3cccnc3)C(=O)c3cc(-c4cccs4)nc4ccccc34)nc12
• InChI: InChI=1S/C28H20N4O2S2/c1-34-23-10-4-11-25-26(23)31-28(36-25)32(17-18-7-5-13-29-16-18)27(33)20-15-22(24-12-6-14-35-24)30-21-9-3-2-8-19(20)21/h2-16H,17H2,1H3
• InChIKey: PNAYXLLADNXCBY-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 68.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide?

The IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide (CID 40983376) is N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide.

What is the SMILES notation for N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide?

The canonical SMILES for N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide is COc1cccc2sc(N(Cc3cccnc3)C(=O)c3cc(-c4cccs4)nc4ccccc34)nc12.

What is the InChIKey of N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide?

The InChIKey is PNAYXLLADNXCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O2S2/c1-34-23-10-4-11-25-26(23)31-28(36-25)32(17-18-7-5-13-29-16-18)27(33)20-15-22(24-12-6-14-35-24)30-21-9-3-2-8-19(20)21/h2-16H,17H2,1H3.

What are the key properties of N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide?

N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 508.63 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 40983376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).