4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C23H25N3O2S2 — CID 46264006

About 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 46264006) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 46264006
• Molecular Formula: C23H25N3O2S2
• Molecular Weight: 439.61 g/mol
• Exact Mass: 439.14
• IUPAC Name: 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCC(C)CC4)sc3c2)cc1
• InChI: InChI=1S/C23H25N3O2S2/c1-15-3-5-17(6-4-15)22(28)24-18-7-8-19-20(13-18)30-23(25-19)29-14-21(27)26-11-9-16(2)10-12-26/h3-8,13,16H,9-12,14H2,1-2H3,(H,24,28)
• InChIKey: VPLOQJOXPZKTIA-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 46264006) is 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCC(C)CC4)sc3c2)cc1.

What is the InChIKey of 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is VPLOQJOXPZKTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-15-3-5-17(6-4-15)22(28)24-18-7-8-19-20(13-18)30-23(25-19)29-14-21(27)26-11-9-16(2)10-12-26/h3-8,13,16H,9-12,14H2,1-2H3,(H,24,28).

What are the key properties of 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 439.61 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 46264006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).