2,5-dichloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide

C18H19Cl2N3OS2 — CID 41347377

About 2,5-dichloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide

2,5-dichloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide (PubChem CID 41347377) has the molecular formula C18H19Cl2N3OS2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
• PubChem CID: 41347377
• Molecular Formula: C18H19Cl2N3OS2
• Molecular Weight: 428.41 g/mol
• Exact Mass: 427.03
• IUPAC Name: 2,5-dichloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
• SMILES: Cc1cccc2sc(N(CCCN(C)C)C(=O)c3cc(Cl)sc3Cl)nc12
• InChI: InChI=1S/C18H19Cl2N3OS2/c1-11-6-4-7-13-15(11)21-18(25-13)23(9-5-8-22(2)3)17(24)12-10-14(19)26-16(12)20/h4,6-7,10H,5,8-9H2,1-3H3
• InChIKey: NDLUOIGZDBNBBG-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.41
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2,5-dichloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide (CID 41347377) is 2,5-dichloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide.

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

The canonical SMILES for 2,5-dichloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide is Cc1cccc2sc(N(CCCN(C)C)C(=O)c3cc(Cl)sc3Cl)nc12.

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

The InChIKey is NDLUOIGZDBNBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3OS2/c1-11-6-4-7-13-15(11)21-18(25-13)23(9-5-8-22(2)3)17(24)12-10-14(19)26-16(12)20/h4,6-7,10H,5,8-9H2,1-3H3.

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

2,5-dichloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide has a molecular weight of 428.41 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide is sourced from PubChem (CID 41347377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).