N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

C31H22N4O3S — CID 43966190

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide (PubChem CID 43966190) has the molecular formula C31H22N4O3S and a molecular weight of 530.61 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• PubChem CID: 43966190
• Molecular Formula: C31H22N4O3S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.14
• IUPAC Name: N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• SMILES: O=C(c1cc(-c2ccccc2)nc2ccccc12)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3
• InChI: InChI=1S/C31H22N4O3S/c36-30(23-15-25(21-8-2-1-3-9-21)33-24-11-5-4-10-22(23)24)35(19-20-7-6-12-32-18-20)31-34-26-16-27-28(17-29(26)39-31)38-14-13-37-27/h1-12,15-18H,13-14,19H2
• InChIKey: MNMRUPFEKLJUJH-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 77.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide?

The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide (CID 43966190) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide.

What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide?

The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide is O=C(c1cc(-c2ccccc2)nc2ccccc12)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3.

What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide?

The InChIKey is MNMRUPFEKLJUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O3S/c36-30(23-15-25(21-8-2-1-3-9-21)33-24-11-5-4-10-22(23)24)35(19-20-7-6-12-32-18-20)31-34-26-16-27-28(17-29(26)39-31)38-14-13-37-27/h1-12,15-18H,13-14,19H2.

What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide?

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide has a molecular weight of 530.61 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide is sourced from PubChem (CID 43966190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).