ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride

C26H34ClN5O5S3 — CID 44947235

About ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride

ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride (PubChem CID 44947235) has the molecular formula C26H34ClN5O5S3 and a molecular weight of 628.24 g/mol. Its IUPAC name is ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
• PubChem CID: 44947235
• Molecular Formula: C26H34ClN5O5S3
• Molecular Weight: 628.24 g/mol
• Exact Mass: 627.14
• IUPAC Name: ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
• SMILES: CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(SC)cc4s3)cc2)CC1.Cl
• InChI: InChI=1S/C26H33N5O5S3.ClH/c1-5-36-26(33)29-13-15-30(16-14-29)39(34,35)21-9-6-19(7-10-21)24(32)31(17-12-28(2)3)25-27-22-11-8-20(37-4)18-23(22)38-25;/h6-11,18H,5,12-17H2,1-4H3;1H
• InChIKey: YPUHFUFQMZHFMZ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 103.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.24
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride?

The IUPAC name of ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride (CID 44947235) is ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride.

What is the SMILES notation for ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride?

The canonical SMILES for ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(SC)cc4s3)cc2)CC1.Cl.

What is the InChIKey of ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride?

The InChIKey is YPUHFUFQMZHFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5S3.ClH/c1-5-36-26(33)29-13-15-30(16-14-29)39(34,35)21-9-6-19(7-10-21)24(32)31(17-12-28(2)3)25-27-22-11-8-20(37-4)18-23(22)38-25;/h6-11,18H,5,12-17H2,1-4H3;1H.

What are the key properties of ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride?

ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride has a molecular weight of 628.24 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 44947235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).