[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

C17H21N3O2S — CID 95734835

IUPAC[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESCc1nc([C@H]2CCCN(C(=O)c3csc4c3CCCC4)C2)no1
InChIInChI=1S/C17H21N3O2S/c1-11-18-16(19-22-11)12-5-4-8-20(9-12)17(21)14-10-23-15-7-3-2-6-13(14)15/h10,12H,2-9H2,1H3/t12-/m0/s1
InChIKeyYFMABQXPAWRATP-LBPRGKRZSA-N
MW331.44 g/mol
LogP3.34
Rot. Bonds2

About [(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (PubChem CID 95734835) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is [(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
PubChem CID95734835
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESCc1nc([C@H]2CCCN(C(=O)c3csc4c3CCCC4)C2)no1
InChIInChI=1S/C17H21N3O2S/c1-11-18-16(19-22-11)12-5-4-8-20(9-12)17(21)14-10-23-15-7-3-2-6-13(14)15/h10,12H,2-9H2,1H3/t12-/m0/s1
InChIKeyYFMABQXPAWRATP-LBPRGKRZSA-N
XLogP3.34
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 127246198
[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 132764173
(2-methylfuran-3-yl)-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734449
[3-(methylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119490114
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734855
2-hydroxy-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone
CID 110269368
methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78919650
6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 125163761
(5-bromofuran-2-yl)-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734556
[(3R)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 92577849
1-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 95734342
(3-hydroxypyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 62916760

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of [(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (CID 95734835) is [(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for [(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is Cc1nc([C@H]2CCCN(C(=O)c3csc4c3CCCC4)C2)no1.
What is the InChIKey of [(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The InChIKey is YFMABQXPAWRATP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11-18-16(19-22-11)12-5-4-8-20(9-12)17(21)14-10-23-15-7-3-2-6-13(14)15/h10,12H,2-9H2,1H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone has a molecular weight of 331.44 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 95734835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).