4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide

C25H31N3O5S2 — CID 43979297

About 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43979297) has the molecular formula C25H31N3O5S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43979297
• Molecular Formula: C25H31N3O5S2
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.17
• IUPAC Name: 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C25H31N3O5S2/c1-6-28-20-12-21(32-4)22(33-5)13-23(20)34-25(28)26-24(29)18-7-9-19(10-8-18)35(30,31)27-14-16(2)11-17(3)15-27/h7-10,12-13,16-17H,6,11,14-15H2,1-5H3/b26-25-
• InChIKey: SQNBLBNYSRLUJJ-QPLCGJKRSA-N
• XLogP: 4.15
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide (CID 43979297) is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cc(OC)c(OC)cc21.

What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is SQNBLBNYSRLUJJ-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O5S2/c1-6-28-20-12-21(32-4)22(33-5)13-23(20)34-25(28)26-24(29)18-7-9-19(10-8-18)35(30,31)27-14-16(2)11-17(3)15-27/h7-10,12-13,16-17H,6,11,14-15H2,1-5H3/b26-25-.

What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide?

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 517.67 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43979297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).