1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one

C18H21N3O2S — CID 136516942

IUPAC1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one
SMILESO=C(c1ccc2sccc2c1)N1CCC(N2CCCNC2=O)CC1
InChIInChI=1S/C18H21N3O2S/c22-17(14-2-3-16-13(12-14)6-11-24-16)20-9-4-15(5-10-20)21-8-1-7-19-18(21)23/h2-3,6,11-12,15H,1,4-5,7-10H2,(H,19,23)
InChIKeyKHICOUIHTSIFJY-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.92
Rot. Bonds2

About 1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one

1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one (PubChem CID 136516942) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one
PubChem CID136516942
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one
SMILESO=C(c1ccc2sccc2c1)N1CCC(N2CCCNC2=O)CC1
InChIInChI=1S/C18H21N3O2S/c22-17(14-2-3-16-13(12-14)6-11-24-16)20-9-4-15(5-10-20)21-8-1-7-19-18(21)23/h2-3,6,11-12,15H,1,4-5,7-10H2,(H,19,23)
InChIKeyKHICOUIHTSIFJY-UHFFFAOYSA-N
XLogP2.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzoylpiperidin-4-yl)-1,3-diazinan-2-one
CID 134793694
1-[1-(3-methoxybenzoyl)piperidin-4-yl]-1,3-diazinan-2-one
CID 134794616
(1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70712944
1-benzothiophen-5-yl(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119636660
1-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazolidin-2-one
CID 134790027
1-[1-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one
CID 139000199
1-[1-(2-bromopyridine-4-carbonyl)piperidin-4-yl]imidazolidin-2-one
CID 103754729
1-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]imidazolidin-2-one
CID 61062075
1-benzothiophen-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 70771514
1-[1-(3-ethylthiophene-2-carbonyl)piperidin-4-yl]imidazolidin-2-one
CID 136578666
1-[1-(5-fluoro-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one
CID 139011962
[4-(3-aminopropoxy)piperidin-1-yl]-(1-benzothiophen-5-yl)methanone
CID 119662741

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one?
The IUPAC name of 1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one (CID 136516942) is 1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one is O=C(c1ccc2sccc2c1)N1CCC(N2CCCNC2=O)CC1.
What is the InChIKey of 1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one?
The InChIKey is KHICOUIHTSIFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-17(14-2-3-16-13(12-14)6-11-24-16)20-9-4-15(5-10-20)21-8-1-7-19-18(21)23/h2-3,6,11-12,15H,1,4-5,7-10H2,(H,19,23).
What are the key properties of 1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one?
1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one has a molecular weight of 343.45 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 136516942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).