ethyl 4-[4-[2-(dimethylamino)ethyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C27H35N5O6S2 — CID 24892655

About ethyl 4-[4-[2-(dimethylamino)ethyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[2-(dimethylamino)ethyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 24892655) has the molecular formula C27H35N5O6S2 and a molecular weight of 589.74 g/mol. Its IUPAC name is ethyl 4-[4-[2-(dimethylamino)ethyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[2-(dimethylamino)ethyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
• PubChem CID: 24892655
• Molecular Formula: C27H35N5O6S2
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.20
• IUPAC Name: ethyl 4-[4-[2-(dimethylamino)ethyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(OCC)cccc4s3)cc2)CC1
• InChI: InChI=1S/C27H35N5O6S2/c1-5-37-22-8-7-9-23-24(22)28-26(39-23)32(19-14-29(3)4)25(33)20-10-12-21(13-11-20)40(35,36)31-17-15-30(16-18-31)27(34)38-6-2/h7-13H,5-6,14-19H2,1-4H3
• InChIKey: NAFPYNLEDFBSRF-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 112.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	3.37
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-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?

The IUPAC name of ethyl 4-[4-[2-(dimethylamino)ethyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 24892655) is ethyl 4-[4-[2-(dimethylamino)ethyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[4-[2-(dimethylamino)ethyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(OCC)cccc4s3)cc2)CC1.

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

The InChIKey is NAFPYNLEDFBSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O6S2/c1-5-37-22-8-7-9-23-24(22)28-26(39-23)32(19-14-29(3)4)25(33)20-10-12-21(13-11-20)40(35,36)31-17-15-30(16-18-31)27(34)38-6-2/h7-13H,5-6,14-19H2,1-4H3.

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

ethyl 4-[4-[2-(dimethylamino)ethyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 589.74 g/mol, XLogP of 3.37, 10 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-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 24892655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).