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

C27H29N3OS2 — CID 43950891

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

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3,4-dimethylphenyl)acetamide (PubChem CID 43950891) has the molecular formula C27H29N3OS2 and a molecular weight of 475.68 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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide
• PubChem CID: 43950891
• Molecular Formula: C27H29N3OS2
• Molecular Weight: 475.68 g/mol
• Exact Mass: 475.18
• 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-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(CC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1C
• InChI: InChI=1S/C27H29N3OS2/c1-16(2)30-12-11-20-23(15-30)33-27(25(20)26-28-21-7-5-6-8-22(21)32-26)29-24(31)14-19-10-9-17(3)18(4)13-19/h5-10,13,16H,11-12,14-15H2,1-4H3,(H,29,31)
• InChIKey: OQRIXYBMRZTCHG-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.68
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide (CID 43950891) is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide is Cc1ccc(CC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1C.

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-(3,4-dimethylphenyl)acetamide?

The InChIKey is OQRIXYBMRZTCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS2/c1-16(2)30-12-11-20-23(15-30)33-27(25(20)26-28-21-7-5-6-8-22(21)32-26)29-24(31)14-19-10-9-17(3)18(4)13-19/h5-10,13,16H,11-12,14-15H2,1-4H3,(H,29,31).

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-(3,4-dimethylphenyl)acetamide?

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3,4-dimethylphenyl)acetamide has a molecular weight of 475.68 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 43950891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).