N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide;hydrochloride

C28H26ClN3O2S2 — CID 121023678

About N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide;hydrochloride

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide;hydrochloride (PubChem CID 121023678) has the molecular formula C28H26ClN3O2S2 and a molecular weight of 536.12 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide;hydrochloride
• PubChem CID: 121023678
• Molecular Formula: C28H26ClN3O2S2
• Molecular Weight: 536.12 g/mol
• Exact Mass: 535.12
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide;hydrochloride
• SMILES: CCN1CCc2c(sc(NC(=O)COc3ccc4ccccc4c3)c2-c2nc3ccccc3s2)C1.Cl
• InChI: InChI=1S/C28H25N3O2S2.ClH/c1-2-31-14-13-21-24(16-31)35-28(26(21)27-29-22-9-5-6-10-23(22)34-27)30-25(32)17-33-20-12-11-18-7-3-4-8-19(18)15-20;/h3-12,15H,2,13-14,16-17H2,1H3,(H,30,32);1H
• InChIKey: HOCDKIPJVKAMMC-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.12
LogP ≤ 5	7.00
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-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide;hydrochloride?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide;hydrochloride (CID 121023678) is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide;hydrochloride.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide;hydrochloride?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide;hydrochloride is CCN1CCc2c(sc(NC(=O)COc3ccc4ccccc4c3)c2-c2nc3ccccc3s2)C1.Cl.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide;hydrochloride?

The InChIKey is HOCDKIPJVKAMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S2.ClH/c1-2-31-14-13-21-24(16-31)35-28(26(21)27-29-22-9-5-6-10-23(22)34-27)30-25(32)17-33-20-12-11-18-7-3-4-8-19(18)15-20;/h3-12,15H,2,13-14,16-17H2,1H3,(H,30,32);1H.

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide;hydrochloride?

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide;hydrochloride has a molecular weight of 536.12 g/mol, XLogP of 7.00, 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-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide;hydrochloride is sourced from PubChem (CID 121023678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).