5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C21H21FN4O2S — CID 54575866

IUPAC5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)N1CC2CC1CN2CCc1ccc(Oc2nc3cc(F)ccc3s2)cc1
InChIInChI=1S/C21H21FN4O2S/c22-14-3-6-19-18(9-14)24-21(29-19)28-17-4-1-13(2-5-17)7-8-25-11-16-10-15(25)12-26(16)20(23)27/h1-6,9,15-16H,7-8,10-12H2,(H2,23,27)
InChIKeyDMAIFMPGKIMXLV-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.61
Rot. Bonds5

About 5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 54575866) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID54575866
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)N1CC2CC1CN2CCc1ccc(Oc2nc3cc(F)ccc3s2)cc1
InChIInChI=1S/C21H21FN4O2S/c22-14-3-6-19-18(9-14)24-21(29-19)28-17-4-1-13(2-5-17)7-8-25-11-16-10-15(25)12-26(16)20(23)27/h1-6,9,15-16H,7-8,10-12H2,(H2,23,27)
InChIKeyDMAIFMPGKIMXLV-UHFFFAOYSA-N
XLogP3.61
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 54575866) is 5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is NC(=O)N1CC2CC1CN2CCc1ccc(Oc2nc3cc(F)ccc3s2)cc1.
What is the InChIKey of 5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is DMAIFMPGKIMXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-14-3-6-19-18(9-14)24-21(29-19)28-17-4-1-13(2-5-17)7-8-25-11-16-10-15(25)12-26(16)20(23)27/h1-6,9,15-16H,7-8,10-12H2,(H2,23,27).
What are the key properties of 5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 54575866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).