N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride

C33H33ClN4O3S3 — CID 44973663

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

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride (PubChem CID 44973663) has the molecular formula C33H33ClN4O3S3 and a molecular weight of 665.31 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
• PubChem CID: 44973663
• Molecular Formula: C33H33ClN4O3S3
• Molecular Weight: 665.31 g/mol
• Exact Mass: 664.14
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
• SMILES: Cl.O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2)c1ccc(S(=O)(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C33H32N4O3S3.ClH/c38-31(24-13-15-25(16-14-24)43(39,40)37-18-7-2-8-19-37)35-33-30(32-34-27-11-5-6-12-28(27)41-32)26-17-20-36(22-29(26)42-33)21-23-9-3-1-4-10-23;/h1,3-6,9-16H,2,7-8,17-22H2,(H,35,38);1H
• InChIKey: MWCMFIFUNOKBMK-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.31
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride (CID 44973663) is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride is Cl.O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2)c1ccc(S(=O)(=O)N2CCCCC2)cc1.

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

The InChIKey is MWCMFIFUNOKBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3S3.ClH/c38-31(24-13-15-25(16-14-24)43(39,40)37-18-7-2-8-19-37)35-33-30(32-34-27-11-5-6-12-28(27)41-32)26-17-20-36(22-29(26)42-33)21-23-9-3-1-4-10-23;/h1,3-6,9-16H,2,7-8,17-22H2,(H,35,38);1H.

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

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride has a molecular weight of 665.31 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44973663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).