pyridin-3-yl 4-(5-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate

C19H16FN3O3S — CID 58417885

IUPACpyridin-3-yl 4-(5-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCN(C(=O)c2cc3cc(F)ccc3s2)CC1
InChIInChI=1S/C19H16FN3O3S/c20-14-3-4-16-13(10-14)11-17(27-16)18(24)22-6-8-23(9-7-22)19(25)26-15-2-1-5-21-12-15/h1-5,10-12H,6-9H2
InChIKeyXCFYZODZAWZETA-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.39
Rot. Bonds2

About pyridin-3-yl 4-(5-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate

pyridin-3-yl 4-(5-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate (PubChem CID 58417885) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is pyridin-3-yl 4-(5-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 4-(5-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
PubChem CID58417885
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Namepyridin-3-yl 4-(5-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCN(C(=O)c2cc3cc(F)ccc3s2)CC1
InChIInChI=1S/C19H16FN3O3S/c20-14-3-4-16-13(10-14)11-17(27-16)18(24)22-6-8-23(9-7-22)19(25)26-15-2-1-5-21-12-15/h1-5,10-12H,6-9H2
InChIKeyXCFYZODZAWZETA-UHFFFAOYSA-N
XLogP3.39
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-(2-methylpyridin-3-yloxy)pyridin-3-yl)benzo[b]thiophene-3-carboxamide
CID 44251314
1-Benzothiophen-2-yl-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]methanone
CID 71724943
5-methoxy-N-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 137639227
5-methoxy-N-methyl-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 137651813
5-(2-Fluorophenyl)-N-(2-methoxypyridin-3-YL)-N-methylthiophene-2-carboxamide
CID 99633772
(5-fluorobenzo[b]thiophen-2-yl)((1R,5S)-3-(pyridin-3-yloxy)-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 119103725
2-fluoro-5-methoxy-N-methyl-N-[5-(4-pyridin-3-ylthiophen-2-yl)-3-pyridinyl]benzamide
CID 178302339
Pyridin-3-yl 4-(7-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 58417801
Pyridin-3-yl 4-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 58417818
Pyridin-3-yl 4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 58417828
Pyridin-3-yl 4-(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 58417857
Pyridin-3-yl 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 58417876

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-(5-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of pyridin-3-yl 4-(5-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate (CID 58417885) is pyridin-3-yl 4-(5-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for pyridin-3-yl 4-(5-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for pyridin-3-yl 4-(5-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate is O=C(Oc1cccnc1)N1CCN(C(=O)c2cc3cc(F)ccc3s2)CC1.
What is the InChIKey of pyridin-3-yl 4-(5-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is XCFYZODZAWZETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c20-14-3-4-16-13(10-14)11-17(27-16)18(24)22-6-8-23(9-7-22)19(25)26-15-2-1-5-21-12-15/h1-5,10-12H,6-9H2.
What are the key properties of pyridin-3-yl 4-(5-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
pyridin-3-yl 4-(5-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 4-(5-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 58417885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).