ethyl 4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate

C21H22N4O5S2 — CID 3238506

IUPACethyl 4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C21H22N4O5S2/c1-2-30-21(27)24-11-13-25(14-12-24)32(28,29)16-9-7-15(8-10-16)19(26)23-20-22-17-5-3-4-6-18(17)31-20/h3-10H,2,11-14H2,1H3,(H,22,23,26)
InChIKeyRHJYBYJQABKPKJ-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.01
Rot. Bonds5

About ethyl 4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 3238506) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is ethyl 4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID3238506
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC Nameethyl 4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C21H22N4O5S2/c1-2-30-21(27)24-11-13-25(14-12-24)32(28,29)16-9-7-15(8-10-16)19(26)23-20-22-17-5-3-4-6-18(17)31-20/h3-10H,2,11-14H2,1H3,(H,22,23,26)
InChIKeyRHJYBYJQABKPKJ-UHFFFAOYSA-N
XLogP3.01
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate (CID 3238506) is ethyl 4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is RHJYBYJQABKPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-2-30-21(27)24-11-13-25(14-12-24)32(28,29)16-9-7-15(8-10-16)19(26)23-20-22-17-5-3-4-6-18(17)31-20/h3-10H,2,11-14H2,1H3,(H,22,23,26).
What are the key properties of ethyl 4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 3238506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).