N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide

C22H24N4O3S2 — CID 43964039

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 43964039) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 43964039
• Molecular Formula: C22H24N4O3S2
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.13
• IUPAC Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
• SMILES: COc1cc2nc(N(CCCN(C)C)C(=O)c3nc4ccccc4s3)sc2cc1OC
• InChI: InChI=1S/C22H24N4O3S2/c1-25(2)10-7-11-26(21(27)20-23-14-8-5-6-9-18(14)30-20)22-24-15-12-16(28-3)17(29-4)13-19(15)31-22/h5-6,8-9,12-13H,7,10-11H2,1-4H3
• InChIKey: FQJYJYWLYPRRRC-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 67.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide?

The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide (CID 43964039) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide.

What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide?

The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide is COc1cc2nc(N(CCCN(C)C)C(=O)c3nc4ccccc4s3)sc2cc1OC.

What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide?

The InChIKey is FQJYJYWLYPRRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-25(2)10-7-11-26(21(27)20-23-14-8-5-6-9-18(14)30-20)22-24-15-12-16(28-3)17(29-4)13-19(15)31-22/h5-6,8-9,12-13H,7,10-11H2,1-4H3.

What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide?

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 43964039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).