2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-3-carboxamide;hydrochloride

C21H24Cl3N3O3S2 — CID 44935454

About 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-3-carboxamide;hydrochloride

2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-3-carboxamide;hydrochloride (PubChem CID 44935454) has the molecular formula C21H24Cl3N3O3S2 and a molecular weight of 536.93 g/mol. Its IUPAC name is 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-3-carboxamide;hydrochloride
• PubChem CID: 44935454
• Molecular Formula: C21H24Cl3N3O3S2
• Molecular Weight: 536.93 g/mol
• Exact Mass: 535.03
• IUPAC Name: 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-3-carboxamide;hydrochloride
• SMILES: CCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3cc(Cl)sc3Cl)sc2c1.Cl
• InChI: InChI=1S/C21H23Cl2N3O3S2.ClH/c1-2-29-14-4-5-16-17(12-14)30-21(24-16)26(7-3-6-25-8-10-28-11-9-25)20(27)15-13-18(22)31-19(15)23;/h4-5,12-13H,2-3,6-11H2,1H3;1H
• InChIKey: UOOICDQVEXZUKQ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.93
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-3-carboxamide;hydrochloride?

The IUPAC name of 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-3-carboxamide;hydrochloride (CID 44935454) is 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-3-carboxamide;hydrochloride.

What is the SMILES notation for 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-3-carboxamide;hydrochloride?

The canonical SMILES for 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-3-carboxamide;hydrochloride is CCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3cc(Cl)sc3Cl)sc2c1.Cl.

What is the InChIKey of 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-3-carboxamide;hydrochloride?

The InChIKey is UOOICDQVEXZUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3S2.ClH/c1-2-29-14-4-5-16-17(12-14)30-21(24-16)26(7-3-6-25-8-10-28-11-9-25)20(27)15-13-18(22)31-19(15)23;/h4-5,12-13H,2-3,6-11H2,1H3;1H.

What are the key properties of 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-3-carboxamide;hydrochloride?

2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-3-carboxamide;hydrochloride has a molecular weight of 536.93 g/mol, XLogP of 5.85, 8 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-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 44935454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).