N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide

C28H26N4O3S2 — CID 43963990

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 43963990) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide
• PubChem CID: 43963990
• Molecular Formula: C28H26N4O3S2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.14
• IUPAC Name: N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide
• SMILES: CN(C)CCCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1nc2cc3c(cc2s1)OCCO3
• InChI: InChI=1S/C28H26N4O3S2/c1-31(2)10-6-11-32(28-30-22-16-23-24(17-26(22)37-28)35-13-12-34-23)27(33)19-15-21(25-9-5-14-36-25)29-20-8-4-3-7-18(19)20/h3-5,7-9,14-17H,6,10-13H2,1-2H3
• InChIKey: CKGHDXFNUIFMRS-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 67.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide?

The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide (CID 43963990) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide.

What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide?

The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide is CN(C)CCCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1nc2cc3c(cc2s1)OCCO3.

What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide?

The InChIKey is CKGHDXFNUIFMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c1-31(2)10-6-11-32(28-30-22-16-23-24(17-26(22)37-28)35-13-12-34-23)27(33)19-15-21(25-9-5-14-36-25)29-20-8-4-3-7-18(19)20/h3-5,7-9,14-17H,6,10-13H2,1-2H3.

What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide?

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 530.68 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 43963990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).