ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C28H30N4O6S2 — CID 44949501

About ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 44949501) has the molecular formula C28H30N4O6S2 and a molecular weight of 582.70 g/mol. Its IUPAC name is ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
• PubChem CID: 44949501
• Molecular Formula: C28H30N4O6S2
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.16
• IUPAC Name: ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccco3)c3nc4c(C)c(C)ccc4s3)cc2)CC1
• InChI: InChI=1S/C28H30N4O6S2/c1-4-37-28(34)30-13-15-31(16-14-30)40(35,36)23-10-8-21(9-11-23)26(33)32(18-22-6-5-17-38-22)27-29-25-20(3)19(2)7-12-24(25)39-27/h5-12,17H,4,13-16,18H2,1-3H3
• InChIKey: BTFPZSBJIFOVAB-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 113.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 44949501) is ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccco3)c3nc4c(C)c(C)ccc4s3)cc2)CC1.

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

The InChIKey is BTFPZSBJIFOVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6S2/c1-4-37-28(34)30-13-15-31(16-14-30)40(35,36)23-10-8-21(9-11-23)26(33)32(18-22-6-5-17-38-22)27-29-25-20(3)19(2)7-12-24(25)39-27/h5-12,17H,4,13-16,18H2,1-3H3.

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

ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 582.70 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 44949501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).