ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-morpholin-4-ylpropyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride

C30H40ClN5O6S2 — CID 44936892

About ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-morpholin-4-ylpropyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride

ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-morpholin-4-ylpropyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride (PubChem CID 44936892) has the molecular formula C30H40ClN5O6S2 and a molecular weight of 666.27 g/mol. Its IUPAC name is ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-morpholin-4-ylpropyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-morpholin-4-ylpropyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
• PubChem CID: 44936892
• Molecular Formula: C30H40ClN5O6S2
• Molecular Weight: 666.27 g/mol
• Exact Mass: 665.21
• IUPAC Name: ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-morpholin-4-ylpropyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
• SMILES: CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN3CCOCC3)c3nc4c(C)c(C)ccc4s3)cc2)CC1.Cl
• InChI: InChI=1S/C30H39N5O6S2.ClH/c1-4-41-30(37)33-14-16-34(17-15-33)43(38,39)25-9-7-24(8-10-25)28(36)35(13-5-12-32-18-20-40-21-19-32)29-31-27-23(3)22(2)6-11-26(27)42-29;/h6-11H,4-5,12-21H2,1-3H3;1H
• InChIKey: XFJIDHWWSFJUBD-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 112.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.27
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-morpholin-4-ylpropyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride?

The IUPAC name of ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-morpholin-4-ylpropyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride (CID 44936892) is ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-morpholin-4-ylpropyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride.

What is the SMILES notation for ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-morpholin-4-ylpropyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride?

The canonical SMILES for ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-morpholin-4-ylpropyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN3CCOCC3)c3nc4c(C)c(C)ccc4s3)cc2)CC1.Cl.

What is the InChIKey of ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-morpholin-4-ylpropyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride?

The InChIKey is XFJIDHWWSFJUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O6S2.ClH/c1-4-41-30(37)33-14-16-34(17-15-33)43(38,39)25-9-7-24(8-10-25)28(36)35(13-5-12-32-18-20-40-21-19-32)29-31-27-23(3)22(2)6-11-26(27)42-29;/h6-11H,4-5,12-21H2,1-3H3;1H.

What are the key properties of ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-morpholin-4-ylpropyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride?

ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-morpholin-4-ylpropyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride has a molecular weight of 666.27 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-morpholin-4-ylpropyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 44936892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).