4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

C24H27N3O5S2 — CID 43946897

About 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (PubChem CID 43946897) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
• PubChem CID: 43946897
• Molecular Formula: C24H27N3O5S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.14
• IUPAC Name: 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
• SMILES: CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C24H27N3O5S2/c1-4-27-19-10-20-21(32-14-31-20)11-22(19)33-24(27)25-23(28)17-5-7-18(8-6-17)34(29,30)26-12-15(2)9-16(3)13-26/h5-8,10-11,15-16H,4,9,12-14H2,1-3H3/b25-24-
• InChIKey: RNWJXFKMEAIJGJ-IZHYLOQSSA-N
• XLogP: 3.86
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.86
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-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (CID 43946897) is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cc3c(cc21)OCO3.

What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

The InChIKey is RNWJXFKMEAIJGJ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-4-27-19-10-20-21(32-14-31-20)11-22(19)33-24(27)25-23(28)17-5-7-18(8-6-17)34(29,30)26-12-15(2)9-16(3)13-26/h5-8,10-11,15-16H,4,9,12-14H2,1-3H3/b25-24-.

What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide has a molecular weight of 501.63 g/mol, XLogP of 3.86, 4 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-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is sourced from PubChem (CID 43946897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).