[(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

C16H18N4OS — CID 95771513

IUPAC[(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1CSc2ccccc21)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C16H18N4OS/c21-16(14-9-22-15-6-2-1-5-13(14)15)19-7-3-4-12(8-19)20-11-17-10-18-20/h1-2,5-6,10-12,14H,3-4,7-9H2/t12-,14+/m0/s1
InChIKeySAWUVWIBMYRAFH-GXTWGEPZSA-N
MW314.41 g/mol
LogP2.33
Rot. Bonds2

About [(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

[(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (PubChem CID 95771513) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
PubChem CID95771513
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name[(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1CSc2ccccc21)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C16H18N4OS/c21-16(14-9-22-15-6-2-1-5-13(14)15)19-7-3-4-12(8-19)20-11-17-10-18-20/h1-2,5-6,10-12,14H,3-4,7-9H2/t12-,14+/m0/s1
InChIKeySAWUVWIBMYRAFH-GXTWGEPZSA-N
XLogP2.33
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2,3-dihydro-1H-inden-1-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736781
[(4R)-3,4-dihydro-2H-chromen-4-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736761
(4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 95761295
2,3-dihydro-1-benzothiophen-3-yl-(3-hydroxypiperidin-1-yl)methanone
CID 78993539
[(3S)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanone
CID 124516146
(3-aminopiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79213096
[(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840660
2,3-dihydro-1-benzothiophen-3-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79212074
[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840689
[(2R)-1-benzylpyrrolidin-2-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100837164
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761462
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79212624

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (CID 95771513) is [(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is O=C([C@@H]1CSc2ccccc21)N1CCC[C@H](n2cncn2)C1.
What is the InChIKey of [(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is SAWUVWIBMYRAFH-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H18N4OS/c21-16(14-9-22-15-6-2-1-5-13(14)15)19-7-3-4-12(8-19)20-11-17-10-18-20/h1-2,5-6,10-12,14H,3-4,7-9H2/t12-,14+/m0/s1.
What are the key properties of [(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 314.41 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95771513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).