N-(6-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide

C25H31N3O4S2 — CID 29070698

About N-(6-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 29070698) has the molecular formula C25H31N3O4S2 and a molecular weight of 501.67 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-(6-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 29070698
• Molecular Formula: C25H31N3O4S2
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.18
• IUPAC Name: N-(6-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CCc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccccc3S(=O)(=O)CC)sc2c1
• InChI: InChI=1S/C25H31N3O4S2/c1-3-19-10-11-21-22(18-19)33-25(26-21)28(13-7-12-27-14-16-32-17-15-27)24(29)20-8-5-6-9-23(20)34(30,31)4-2/h5-6,8-11,18H,3-4,7,12-17H2,1-2H3
• InChIKey: PMLQNVKGYSQOAT-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 79.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (CID 29070698) is N-(6-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is CCc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccccc3S(=O)(=O)CC)sc2c1.

What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is PMLQNVKGYSQOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S2/c1-3-19-10-11-21-22(18-19)33-25(26-21)28(13-7-12-27-14-16-32-17-15-27)24(29)20-8-5-6-9-23(20)34(30,31)4-2/h5-6,8-11,18H,3-4,7,12-17H2,1-2H3.

What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?

N-(6-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 501.67 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 29070698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).