tert-butyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate

C23H26FN5O4S — CID 59671547

IUPACtert-butyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2nc3ccc(F)cc3s2)C(COc2cccnc2)C1
InChIInChI=1S/C23H26FN5O4S/c1-23(2,3)33-22(31)28-9-10-29(16(13-28)14-32-17-5-4-8-25-12-17)21(30)27-20-26-18-7-6-15(24)11-19(18)34-20/h4-8,11-12,16H,9-10,13-14H2,1-3H3,(H,26,27,30)
InChIKeyZNTBLDBDALWBDM-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.36
Rot. Bonds4

About tert-butyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate

tert-butyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate (PubChem CID 59671547) has the molecular formula C23H26FN5O4S and a molecular weight of 487.56 g/mol. Its IUPAC name is tert-butyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
PubChem CID59671547
Molecular FormulaC23H26FN5O4S
Molecular Weight487.56 g/mol
Exact Mass487.17
IUPAC Nametert-butyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2nc3ccc(F)cc3s2)C(COc2cccnc2)C1
InChIInChI=1S/C23H26FN5O4S/c1-23(2,3)33-22(31)28-9-10-29(16(13-28)14-32-17-5-4-8-25-12-17)21(30)27-20-26-18-7-6-15(24)11-19(18)34-20/h4-8,11-12,16H,9-10,13-14H2,1-3H3,(H,26,27,30)
InChIKeyZNTBLDBDALWBDM-UHFFFAOYSA-N
XLogP4.36
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate (CID 59671547) is tert-butyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Nc2nc3ccc(F)cc3s2)C(COc2cccnc2)C1.
What is the InChIKey of tert-butyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate?
The InChIKey is ZNTBLDBDALWBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4S/c1-23(2,3)33-22(31)28-9-10-29(16(13-28)14-32-17-5-4-8-25-12-17)21(30)27-20-26-18-7-6-15(24)11-19(18)34-20/h4-8,11-12,16H,9-10,13-14H2,1-3H3,(H,26,27,30).
What are the key properties of tert-butyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate?
tert-butyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 59671547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).