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

C20H18FN3O3S — CID 58417876

IUPACpyridin-3-yl 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)Oc3cccnc3)CC2)sc2cccc(F)c12
InChIInChI=1S/C20H18FN3O3S/c1-13-17-15(21)5-2-6-16(17)28-18(13)19(25)23-8-10-24(11-9-23)20(26)27-14-4-3-7-22-12-14/h2-7,12H,8-11H2,1H3
InChIKeySGINOMNVEJMXLK-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.70
Rot. Bonds2

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

pyridin-3-yl 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate (PubChem CID 58417876) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is pyridin-3-yl 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
PubChem CID58417876
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Namepyridin-3-yl 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)Oc3cccnc3)CC2)sc2cccc(F)c12
InChIInChI=1S/C20H18FN3O3S/c1-13-17-15(21)5-2-6-16(17)28-18(13)19(25)23-8-10-24(11-9-23)20(26)27-14-4-3-7-22-12-14/h2-7,12H,8-11H2,1H3
InChIKeySGINOMNVEJMXLK-UHFFFAOYSA-N
XLogP3.70
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.70
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
6-fluoro-2-[(5-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
CID 137636260
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-(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
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-(5-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 58417885
Pyridin-3-yl 4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 58417894

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of pyridin-3-yl 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate (CID 58417876) is pyridin-3-yl 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for pyridin-3-yl 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for pyridin-3-yl 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate is Cc1c(C(=O)N2CCN(C(=O)Oc3cccnc3)CC2)sc2cccc(F)c12.
What is the InChIKey of pyridin-3-yl 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is SGINOMNVEJMXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-13-17-15(21)5-2-6-16(17)28-18(13)19(25)23-8-10-24(11-9-23)20(26)27-14-4-3-7-22-12-14/h2-7,12H,8-11H2,1H3.
What are the key properties of pyridin-3-yl 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
pyridin-3-yl 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 3.70, 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-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 58417876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).