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

C25H30FN5O5S2 — CID 43958577

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

ethyl 4-[4-[2-(dimethylamino)ethyl-(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 43958577) has the molecular formula C25H30FN5O5S2 and a molecular weight of 563.68 g/mol. Its IUPAC name is ethyl 4-[4-[2-(dimethylamino)ethyl-(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[2-(dimethylamino)ethyl-(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
• PubChem CID: 43958577
• Molecular Formula: C25H30FN5O5S2
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.17
• IUPAC Name: ethyl 4-[4-[2-(dimethylamino)ethyl-(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(F)cc4s3)cc2)CC1
• InChI: InChI=1S/C25H30FN5O5S2/c1-4-36-25(33)29-12-14-30(15-13-29)38(34,35)20-8-5-18(6-9-20)23(32)31(16-11-28(2)3)24-27-21-10-7-19(26)17-22(21)37-24/h5-10,17H,4,11-16H2,1-3H3
• InChIKey: IZNPCPBSROLRTB-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 103.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[2-(dimethylamino)ethyl-(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 43958577) is ethyl 4-[4-[2-(dimethylamino)ethyl-(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

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

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

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

The InChIKey is IZNPCPBSROLRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O5S2/c1-4-36-25(33)29-12-14-30(15-13-29)38(34,35)20-8-5-18(6-9-20)23(32)31(16-11-28(2)3)24-27-21-10-7-19(26)17-22(21)37-24/h5-10,17H,4,11-16H2,1-3H3.

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

ethyl 4-[4-[2-(dimethylamino)ethyl-(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 563.68 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[2-(dimethylamino)ethyl-(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 43958577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).