N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide

C25H24N2O3S2 — CID 121028607

About N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide (PubChem CID 121028607) has the molecular formula C25H24N2O3S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide
• PubChem CID: 121028607
• Molecular Formula: C25H24N2O3S2
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.12
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide
• SMILES: COc1ccc(OCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCC(C)C3)cc1
• InChI: InChI=1S/C25H24N2O3S2/c1-15-7-12-18-21(13-15)32-25(23(18)24-26-19-5-3-4-6-20(19)31-24)27-22(28)14-30-17-10-8-16(29-2)9-11-17/h3-6,8-11,15H,7,12-14H2,1-2H3,(H,27,28)
• InChIKey: WKTAMKQNZMOSFP-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide (CID 121028607) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCC(C)C3)cc1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide?

The InChIKey is WKTAMKQNZMOSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S2/c1-15-7-12-18-21(13-15)32-25(23(18)24-26-19-5-3-4-6-20(19)31-24)27-22(28)14-30-17-10-8-16(29-2)9-11-17/h3-6,8-11,15H,7,12-14H2,1-2H3,(H,27,28).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide?

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 464.61 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 121028607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).