cis-(1S,3R)-3-ethyl-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)cyclopentane-1-carboxamide

C19H19FN2OS — CID 167636236

IUPACcis-(1S,3R)-3-ethyl-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)cyclopentane-1-carboxamide
SMILESCC[C@@H]1CC[C@H](C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1
InChIInChI=1S/C19H19FN2OS/c1-2-11-3-4-13(9-11)18(23)22-19-21-16-8-5-12-10-14(20)6-7-15(12)17(16)24-19/h5-8,10-11,13H,2-4,9H2,1H3,(H,21,22,23)/t11-,13+/m1/s1
InChIKeyONBLQOITJDMUFS-YPMHNXCESA-N
MW342.44 g/mol
LogP5.35
Rot. Bonds3

About cis-(1S,3R)-3-ethyl-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)cyclopentane-1-carboxamide

cis-(1S,3R)-3-ethyl-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)cyclopentane-1-carboxamide (PubChem CID 167636236) has the molecular formula C19H19FN2OS and a molecular weight of 342.44 g/mol. Its IUPAC name is cis-(1S,3R)-3-ethyl-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-ethyl-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)cyclopentane-1-carboxamide
PubChem CID167636236
Molecular FormulaC19H19FN2OS
Molecular Weight342.44 g/mol
Exact Mass342.12
IUPAC Namecis-(1S,3R)-3-ethyl-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)cyclopentane-1-carboxamide
SMILESCC[C@@H]1CC[C@H](C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1
InChIInChI=1S/C19H19FN2OS/c1-2-11-3-4-13(9-11)18(23)22-19-21-16-8-5-12-10-14(20)6-7-15(12)17(16)24-19/h5-8,10-11,13H,2-4,9H2,1H3,(H,21,22,23)/t11-,13+/m1/s1
InChIKeyONBLQOITJDMUFS-YPMHNXCESA-N
XLogP5.35
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-ethyl-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-ethyl-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)cyclopentane-1-carboxamide (CID 167636236) is cis-(1S,3R)-3-ethyl-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-ethyl-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-ethyl-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)cyclopentane-1-carboxamide is CC[C@@H]1CC[C@H](C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1.
What is the InChIKey of cis-(1S,3R)-3-ethyl-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)cyclopentane-1-carboxamide?
The InChIKey is ONBLQOITJDMUFS-YPMHNXCESA-N. The full InChI is InChI=1S/C19H19FN2OS/c1-2-11-3-4-13(9-11)18(23)22-19-21-16-8-5-12-10-14(20)6-7-15(12)17(16)24-19/h5-8,10-11,13H,2-4,9H2,1H3,(H,21,22,23)/t11-,13+/m1/s1.
What are the key properties of cis-(1S,3R)-3-ethyl-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)cyclopentane-1-carboxamide?
cis-(1S,3R)-3-ethyl-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)cyclopentane-1-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-ethyl-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 167636236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).