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

C25H26ClN3O2S2 — CID 44826435

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

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-propan-2-yloxybenzamide;hydrochloride (PubChem CID 44826435) has the molecular formula C25H26ClN3O2S2 and a molecular weight of 500.09 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-propan-2-yloxybenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-propan-2-yloxybenzamide;hydrochloride
• PubChem CID: 44826435
• Molecular Formula: C25H26ClN3O2S2
• Molecular Weight: 500.09 g/mol
• Exact Mass: 499.12
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-propan-2-yloxybenzamide;hydrochloride
• SMILES: CC(C)Oc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)cc1.Cl
• InChI: InChI=1S/C25H25N3O2S2.ClH/c1-15(2)30-17-10-8-16(9-11-17)23(29)27-25-22(18-12-13-28(3)14-21(18)32-25)24-26-19-6-4-5-7-20(19)31-24;/h4-11,15H,12-14H2,1-3H3,(H,27,29);1H
• InChIKey: CBDGUKFRHUWOCZ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.09
LogP ≤ 5	6.47
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-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-propan-2-yloxybenzamide;hydrochloride?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-propan-2-yloxybenzamide;hydrochloride (CID 44826435) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-propan-2-yloxybenzamide;hydrochloride.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-propan-2-yloxybenzamide;hydrochloride is CC(C)Oc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)cc1.Cl.

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

The InChIKey is CBDGUKFRHUWOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S2.ClH/c1-15(2)30-17-10-8-16(9-11-17)23(29)27-25-22(18-12-13-28(3)14-21(18)32-25)24-26-19-6-4-5-7-20(19)31-24;/h4-11,15H,12-14H2,1-3H3,(H,27,29);1H.

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

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-propan-2-yloxybenzamide;hydrochloride has a molecular weight of 500.09 g/mol, XLogP of 6.47, 5 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-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-propan-2-yloxybenzamide;hydrochloride is sourced from PubChem (CID 44826435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).