ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C28H37N5O7S2 — CID 43964347

About ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 43964347) has the molecular formula C28H37N5O7S2 and a molecular weight of 619.77 g/mol. Its IUPAC name is ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
• PubChem CID: 43964347
• Molecular Formula: C28H37N5O7S2
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.21
• IUPAC Name: ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4c(OC)ccc(OC)c4s3)cc2)CC1
• InChI: InChI=1S/C28H37N5O7S2/c1-6-40-28(35)31-16-18-32(19-17-31)42(36,37)21-10-8-20(9-11-21)26(34)33(15-7-14-30(2)3)27-29-24-22(38-4)12-13-23(39-5)25(24)41-27/h8-13H,6-7,14-19H2,1-5H3
• InChIKey: GFYPADDSGGLGJG-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 121.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?

The IUPAC name of ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 43964347) is ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4c(OC)ccc(OC)c4s3)cc2)CC1.

What is the InChIKey of ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?

The InChIKey is GFYPADDSGGLGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O7S2/c1-6-40-28(35)31-16-18-32(19-17-31)42(36,37)21-10-8-20(9-11-21)26(34)33(15-7-14-30(2)3)27-29-24-22(38-4)12-13-23(39-5)25(24)41-27/h8-13H,6-7,14-19H2,1-5H3.

What are the key properties of ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?

ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 619.77 g/mol, XLogP of 3.37, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 43964347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).