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

C19H23N3OS — CID 97193044

IUPAC[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2S1)N1CCC(CCn2cccn2)CC1
InChIInChI=1S/C19H23N3OS/c23-19(18-14-16-4-1-2-5-17(16)24-18)21-11-6-15(7-12-21)8-13-22-10-3-9-20-22/h1-5,9-10,15,18H,6-8,11-14H2/t18-/m0/s1
InChIKeyJGPOSYSPJISXAI-SFHVURJKSA-N
MW341.48 g/mol
LogP3.23
Rot. Bonds4

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

[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone (PubChem CID 97193044) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
PubChem CID97193044
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2S1)N1CCC(CCn2cccn2)CC1
InChIInChI=1S/C19H23N3OS/c23-19(18-14-16-4-1-2-5-17(16)24-18)21-11-6-15(7-12-21)8-13-22-10-3-9-20-22/h1-5,9-10,15,18H,6-8,11-14H2/t18-/m0/s1
InChIKeyJGPOSYSPJISXAI-SFHVURJKSA-N
XLogP3.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1-benzothiophen-2-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550731
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 97110758
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917621
(2-phenylphenyl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 70788820
[4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone
CID 79206104
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone
CID 124739031
(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 118789478
1-propan-2-yl-4-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 70781458
(4R)-1-tert-butyl-4-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 97126858
N-[1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide
CID 51315508
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120727500
(4R)-4-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
CID 97116586

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone?
The IUPAC name of [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone (CID 97193044) is [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone is O=C([C@@H]1Cc2ccccc2S1)N1CCC(CCn2cccn2)CC1.
What is the InChIKey of [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone?
The InChIKey is JGPOSYSPJISXAI-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23N3OS/c23-19(18-14-16-4-1-2-5-17(16)24-18)21-11-6-15(7-12-21)8-13-22-10-3-9-20-22/h1-5,9-10,15,18H,6-8,11-14H2/t18-/m0/s1.
What are the key properties of [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone?
[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone has a molecular weight of 341.48 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 97193044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).