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

C32H31N3O2S2 — CID 43950613

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

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 43950613) has the molecular formula C32H31N3O2S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide
• PubChem CID: 43950613
• Molecular Formula: C32H31N3O2S2
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.19
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide
• SMILES: CC(C)c1ccc(OCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(Cc2ccccc2)C3)cc1
• InChI: InChI=1S/C32H31N3O2S2/c1-21(2)23-12-14-24(15-13-23)37-20-29(36)34-32-30(31-33-26-10-6-7-11-27(26)38-31)25-16-17-35(19-28(25)39-32)18-22-8-4-3-5-9-22/h3-15,21H,16-20H2,1-2H3,(H,34,36)
• InChIKey: ZMKGSZYZMRASKT-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	7.72
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-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide (CID 43950613) is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide is CC(C)c1ccc(OCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(Cc2ccccc2)C3)cc1.

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

The InChIKey is ZMKGSZYZMRASKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O2S2/c1-21(2)23-12-14-24(15-13-23)37-20-29(36)34-32-30(31-33-26-10-6-7-11-27(26)38-31)25-16-17-35(19-28(25)39-32)18-22-8-4-3-5-9-22/h3-15,21H,16-20H2,1-2H3,(H,34,36).

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

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 553.75 g/mol, XLogP of 7.72, 8 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-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 43950613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).