[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone

C18H21N3O2S — CID 95329353

IUPAC[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
SMILESCc1nccn1[C@H]1CCCN(C(=O)[C@H]2CSc3ccccc3O2)C1
InChIInChI=1S/C18H21N3O2S/c1-13-19-8-10-21(13)14-5-4-9-20(11-14)18(22)16-12-24-17-7-3-2-6-15(17)23-16/h2-3,6-8,10,14,16H,4-5,9,11-12H2,1H3/t14-,16+/m0/s1
InChIKeyJOWRSEGPJOQAKN-GOEBONIOSA-N
MW343.45 g/mol
LogP2.91
Rot. Bonds2

About [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone

[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 95329353) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
PubChem CID95329353
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
SMILESCc1nccn1[C@H]1CCCN(C(=O)[C@H]2CSc3ccccc3O2)C1
InChIInChI=1S/C18H21N3O2S/c1-13-19-8-10-21(13)14-5-4-9-20(11-14)18(22)16-12-24-17-7-3-2-6-15(17)23-16/h2-3,6-8,10,14,16H,4-5,9,11-12H2,1H3/t14-,16+/m0/s1
InChIKeyJOWRSEGPJOQAKN-GOEBONIOSA-N
XLogP2.91
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-4-pyridin-2-ylbutan-1-one
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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone (CID 95329353) is [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone is Cc1nccn1[C@H]1CCCN(C(=O)[C@H]2CSc3ccccc3O2)C1.
What is the InChIKey of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is JOWRSEGPJOQAKN-GOEBONIOSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13-19-8-10-21(13)14-5-4-9-20(11-14)18(22)16-12-24-17-7-3-2-6-15(17)23-16/h2-3,6-8,10,14,16H,4-5,9,11-12H2,1H3/t14-,16+/m0/s1.
What are the key properties of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone?
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 343.45 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95329353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).