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

C19H23N3OS — CID 95341952

IUPAC[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
SMILESCCc1nccn1[C@H]1CCCN(C(=O)[C@H]2Cc3ccccc3S2)C1
InChIInChI=1S/C19H23N3OS/c1-2-18-20-9-11-22(18)15-7-5-10-21(13-15)19(23)17-12-14-6-3-4-8-16(14)24-17/h3-4,6,8-9,11,15,17H,2,5,7,10,12-13H2,1H3/t15-,17+/m0/s1
InChIKeyBOMROPMDZKTYFI-DOTOQJQBSA-N
MW341.48 g/mol
LogP3.33
Rot. Bonds3

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

[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 95341952) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
PubChem CID95341952
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
SMILESCCc1nccn1[C@H]1CCCN(C(=O)[C@H]2Cc3ccccc3S2)C1
InChIInChI=1S/C19H23N3OS/c1-2-18-20-9-11-22(18)15-7-5-10-21(13-15)19(23)17-12-14-6-3-4-8-16(14)24-17/h3-4,6,8-9,11,15,17H,2,5,7,10,12-13H2,1H3/t15-,17+/m0/s1
InChIKeyBOMROPMDZKTYFI-DOTOQJQBSA-N
XLogP3.33
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95569108
[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 122081545
[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95286595
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43415901
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 95978583
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 95978581
2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]ethanone;dihydrochloride
CID 119881391
1-[(2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 95606561
1-[(2S)-2-[(3R)-3-(2-ethylimidazol-1-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 95606560
[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[(1R,2R)-2-(2-fluorophenyl)cyclopropyl]methanone
CID 129448843
(1-aminocyclopropyl)-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 119881342
(3-aminocyclopentyl)-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 119881362

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone (CID 95341952) is [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone is CCc1nccn1[C@H]1CCCN(C(=O)[C@H]2Cc3ccccc3S2)C1.
What is the InChIKey of [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is BOMROPMDZKTYFI-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-2-18-20-9-11-22(18)15-7-5-10-21(13-15)19(23)17-12-14-6-3-4-8-16(14)24-17/h3-4,6,8-9,11,15,17H,2,5,7,10,12-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone?
[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 341.48 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95341952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).