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

C23H24ClN3O3S2 — CID 46264010

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

2-(4-chlorophenoxy)-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 46264010) has the molecular formula C23H24ClN3O3S2 and a molecular weight of 490.05 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
• PubChem CID: 46264010
• Molecular Formula: C23H24ClN3O3S2
• Molecular Weight: 490.05 g/mol
• Exact Mass: 489.09
• IUPAC Name: 2-(4-chlorophenoxy)-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
• SMILES: CC1CCN(C(=O)CSc2nc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3s2)CC1
• InChI: InChI=1S/C23H24ClN3O3S2/c1-15-8-10-27(11-9-15)22(29)14-31-23-26-19-7-4-17(12-20(19)32-23)25-21(28)13-30-18-5-2-16(24)3-6-18/h2-7,12,15H,8-11,13-14H2,1H3,(H,25,28)
• InChIKey: KRFFQSAHYWNGQT-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.05
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(4-chlorophenoxy)-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 46264010) is 2-(4-chlorophenoxy)-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

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

The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is CC1CCN(C(=O)CSc2nc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3s2)CC1.

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

The InChIKey is KRFFQSAHYWNGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S2/c1-15-8-10-27(11-9-15)22(29)14-31-23-26-19-7-4-17(12-20(19)32-23)25-21(28)13-30-18-5-2-16(24)3-6-18/h2-7,12,15H,8-11,13-14H2,1H3,(H,25,28).

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

2-(4-chlorophenoxy)-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 490.05 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 46264010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).