2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate

C21H20F3N3O4S — CID 24618821

IUPAC2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
SMILESO=C(NCc1ccc(-c2nc3ccccc3s2)o1)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)12-30-20(29)27-9-7-13(8-10-27)18(28)25-11-14-5-6-16(31-14)19-26-15-3-1-2-4-17(15)32-19/h1-6,13H,7-12H2,(H,25,28)
InChIKeyFAPZQHDPZYXKMB-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.58
Rot. Bonds5

About 2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 24618821) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
PubChem CID24618821
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
SMILESO=C(NCc1ccc(-c2nc3ccccc3s2)o1)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)12-30-20(29)27-9-7-13(8-10-27)18(28)25-11-14-5-6-16(31-14)19-26-15-3-1-2-4-17(15)32-19/h1-6,13H,7-12H2,(H,25,28)
InChIKeyFAPZQHDPZYXKMB-UHFFFAOYSA-N
XLogP4.58
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate (CID 24618821) is 2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate is O=C(NCc1ccc(-c2nc3ccccc3s2)o1)C1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is FAPZQHDPZYXKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c22-21(23,24)12-30-20(29)27-9-7-13(8-10-27)18(28)25-11-14-5-6-16(31-14)19-26-15-3-1-2-4-17(15)32-19/h1-6,13H,7-12H2,(H,25,28).
What are the key properties of 2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 467.47 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 24618821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).