N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylphenoxy)acetamide

C26H27N3O2S2 — CID 43950719

About N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylphenoxy)acetamide

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylphenoxy)acetamide (PubChem CID 43950719) has the molecular formula C26H27N3O2S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylphenoxy)acetamide
• PubChem CID: 43950719
• Molecular Formula: C26H27N3O2S2
• Molecular Weight: 477.66 g/mol
• Exact Mass: 477.15
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylphenoxy)acetamide
• SMILES: Cc1ccc(OCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1
• InChI: InChI=1S/C26H27N3O2S2/c1-16(2)29-13-12-19-22(14-29)33-26(24(19)25-27-20-6-4-5-7-21(20)32-25)28-23(30)15-31-18-10-8-17(3)9-11-18/h4-11,16H,12-15H2,1-3H3,(H,28,30)
• InChIKey: JXBYPWJBUABTCS-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.66
LogP ≤ 5	6.12
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-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylphenoxy)acetamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylphenoxy)acetamide (CID 43950719) is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylphenoxy)acetamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylphenoxy)acetamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylphenoxy)acetamide?

The InChIKey is JXBYPWJBUABTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S2/c1-16(2)29-13-12-19-22(14-29)33-26(24(19)25-27-20-6-4-5-7-21(20)32-25)28-23(30)15-31-18-10-8-17(3)9-11-18/h4-11,16H,12-15H2,1-3H3,(H,28,30).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylphenoxy)acetamide?

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylphenoxy)acetamide has a molecular weight of 477.66 g/mol, XLogP of 6.12, 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-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 43950719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).