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

C25H25N3OS3 — CID 29033966

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

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylsulfanylacetamide (PubChem CID 29033966) has the molecular formula C25H25N3OS3 and a molecular weight of 479.70 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-phenylsulfanylacetamide.

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-phenylsulfanylacetamide
• PubChem CID: 29033966
• Molecular Formula: C25H25N3OS3
• Molecular Weight: 479.70 g/mol
• Exact Mass: 479.12
• 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-phenylsulfanylacetamide
• SMILES: CC(C)N1CCc2c(sc(NC(=O)CSc3ccccc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C25H25N3OS3/c1-16(2)28-13-12-18-21(14-28)32-25(27-22(29)15-30-17-8-4-3-5-9-17)23(18)24-26-19-10-6-7-11-20(19)31-24/h3-11,16H,12-15H2,1-2H3,(H,27,29)
• InChIKey: LIXPVOCFCFNOEM-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 45.23 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	479.70
LogP ≤ 5	6.52
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-phenylsulfanylacetamide?

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-phenylsulfanylacetamide (CID 29033966) is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylsulfanylacetamide.

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-phenylsulfanylacetamide?

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-phenylsulfanylacetamide is CC(C)N1CCc2c(sc(NC(=O)CSc3ccccc3)c2-c2nc3ccccc3s2)C1.

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-phenylsulfanylacetamide?

The InChIKey is LIXPVOCFCFNOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS3/c1-16(2)28-13-12-18-21(14-28)32-25(27-22(29)15-30-17-8-4-3-5-9-17)23(18)24-26-19-10-6-7-11-20(19)31-24/h3-11,16H,12-15H2,1-2H3,(H,27,29).

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-phenylsulfanylacetamide?

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylsulfanylacetamide has a molecular weight of 479.70 g/mol, XLogP of 6.52, 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-phenylsulfanylacetamide is sourced from PubChem (CID 29033966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).