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

C26H28ClN3O2S2 — CID 44827652

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-methoxyphenyl)acetamide;hydrochloride

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)acetamide;hydrochloride (PubChem CID 44827652) has the molecular formula C26H28ClN3O2S2 and a molecular weight of 514.12 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-methoxyphenyl)acetamide;hydrochloride.

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-methoxyphenyl)acetamide;hydrochloride
• PubChem CID: 44827652
• Molecular Formula: C26H28ClN3O2S2
• Molecular Weight: 514.12 g/mol
• Exact Mass: 513.13
• 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-methoxyphenyl)acetamide;hydrochloride
• SMILES: COc1ccc(CC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1.Cl
• InChI: InChI=1S/C26H27N3O2S2.ClH/c1-16(2)29-13-12-19-22(15-29)33-26(24(19)25-27-20-6-4-5-7-21(20)32-25)28-23(30)14-17-8-10-18(31-3)11-9-17;/h4-11,16H,12-15H2,1-3H3,(H,28,30);1H
• InChIKey: CEGJBTBXNOTTAK-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.12
LogP ≤ 5	6.40
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-methoxyphenyl)acetamide;hydrochloride?

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-methoxyphenyl)acetamide;hydrochloride (CID 44827652) 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-methoxyphenyl)acetamide;hydrochloride.

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-methoxyphenyl)acetamide;hydrochloride?

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-methoxyphenyl)acetamide;hydrochloride is COc1ccc(CC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1.Cl.

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-methoxyphenyl)acetamide;hydrochloride?

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

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-methoxyphenyl)acetamide;hydrochloride?

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)acetamide;hydrochloride has a molecular weight of 514.12 g/mol, XLogP of 6.40, 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-methoxyphenyl)acetamide;hydrochloride is sourced from PubChem (CID 44827652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).