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

C20H14ClN3O3S2 — CID 40995565

About 5-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

5-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (PubChem CID 40995565) has the molecular formula C20H14ClN3O3S2 and a molecular weight of 443.94 g/mol. Its IUPAC name is 5-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• PubChem CID: 40995565
• Molecular Formula: C20H14ClN3O3S2
• Molecular Weight: 443.94 g/mol
• Exact Mass: 443.02
• IUPAC Name: 5-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• SMILES: O=C(c1ccc(Cl)s1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3
• InChI: InChI=1S/C20H14ClN3O3S2/c21-18-4-3-16(28-18)19(25)24(11-12-2-1-5-22-10-12)20-23-13-8-14-15(9-17(13)29-20)27-7-6-26-14/h1-5,8-10H,6-7,11H2
• InChIKey: CLSWNUMJAUFZQZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 64.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.94
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (CID 40995565) is 5-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is O=C(c1ccc(Cl)s1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3.

What is the InChIKey of 5-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?

The InChIKey is CLSWNUMJAUFZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S2/c21-18-4-3-16(28-18)19(25)24(11-12-2-1-5-22-10-12)20-23-13-8-14-15(9-17(13)29-20)27-7-6-26-14/h1-5,8-10H,6-7,11H2.

What are the key properties of 5-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?

5-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide has a molecular weight of 443.94 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 40995565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).