2,5-dichloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide

C19H19Cl2N3O3S2 — CID 41347936

About 2,5-dichloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide

2,5-dichloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide (PubChem CID 41347936) has the molecular formula C19H19Cl2N3O3S2 and a molecular weight of 472.42 g/mol. Its IUPAC name is 2,5-dichloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide
• PubChem CID: 41347936
• Molecular Formula: C19H19Cl2N3O3S2
• Molecular Weight: 472.42 g/mol
• Exact Mass: 471.02
• IUPAC Name: 2,5-dichloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide
• SMILES: CN(C)CCCN(C(=O)c1cc(Cl)sc1Cl)c1nc2cc3c(cc2s1)OCCO3
• InChI: InChI=1S/C19H19Cl2N3O3S2/c1-23(2)4-3-5-24(18(25)11-8-16(20)29-17(11)21)19-22-12-9-13-14(10-15(12)28-19)27-7-6-26-13/h8-10H,3-7H2,1-2H3
• InChIKey: DDPCSLAXWPSUJH-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.42
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2,5-dichloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide (CID 41347936) is 2,5-dichloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide.

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

The canonical SMILES for 2,5-dichloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide is CN(C)CCCN(C(=O)c1cc(Cl)sc1Cl)c1nc2cc3c(cc2s1)OCCO3.

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

The InChIKey is DDPCSLAXWPSUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3S2/c1-23(2)4-3-5-24(18(25)11-8-16(20)29-17(11)21)19-22-12-9-13-14(10-15(12)28-19)27-7-6-26-13/h8-10H,3-7H2,1-2H3.

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

2,5-dichloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide has a molecular weight of 472.42 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide is sourced from PubChem (CID 41347936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).