4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

C26H26FN3O4S2 — CID 44949178

About 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (PubChem CID 44949178) has the molecular formula C26H26FN3O4S2 and a molecular weight of 527.64 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 44949178
• Molecular Formula: C26H26FN3O4S2
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.13
• IUPAC Name: 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• SMILES: CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccco3)c3nc4ccc(F)cc4s3)cc2)C1
• InChI: InChI=1S/C26H26FN3O4S2/c1-17-12-18(2)15-29(14-17)36(32,33)22-8-5-19(6-9-22)25(31)30(16-21-4-3-11-34-21)26-28-23-10-7-20(27)13-24(23)35-26/h3-11,13,17-18H,12,14-16H2,1-2H3
• InChIKey: WKUMSNJGAKRWQN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (CID 44949178) is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccco3)c3nc4ccc(F)cc4s3)cc2)C1.

What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The InChIKey is WKUMSNJGAKRWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S2/c1-17-12-18(2)15-29(14-17)36(32,33)22-8-5-19(6-9-22)25(31)30(16-21-4-3-11-34-21)26-28-23-10-7-20(27)13-24(23)35-26/h3-11,13,17-18H,12,14-16H2,1-2H3.

What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide has a molecular weight of 527.64 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 44949178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).