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

C18H24N2O2S — CID 95759137

IUPAC[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2S1)N1CCN([C@@H]2CCC[C@@H]2O)CC1
InChIInChI=1S/C18H24N2O2S/c21-15-6-3-5-14(15)19-8-10-20(11-9-19)18(22)17-12-13-4-1-2-7-16(13)23-17/h1-2,4,7,14-15,17,21H,3,5-6,8-12H2/t14-,15+,17+/m1/s1
InChIKeyFHNPCUKBDDYNLB-VYDXJSESSA-N
MW332.47 g/mol
LogP1.76
Rot. Bonds2

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

[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone (PubChem CID 95759137) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
PubChem CID95759137
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2S1)N1CCN([C@@H]2CCC[C@@H]2O)CC1
InChIInChI=1S/C18H24N2O2S/c21-15-6-3-5-14(15)19-8-10-20(11-9-19)18(22)17-12-13-4-1-2-7-16(13)23-17/h1-2,4,7,14-15,17,21H,3,5-6,8-12H2/t14-,15+,17+/m1/s1
InChIKeyFHNPCUKBDDYNLB-VYDXJSESSA-N
XLogP1.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43415901
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917621
2,3-dihydro-1-benzothiophen-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562129
[(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-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone
CID 79206104
[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 99929653
N-[1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide
CID 51315508
2,3-dihydro-1-benzothiophen-2-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550731
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874816
3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119637410
2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564492
(2S)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 66262994

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone (CID 95759137) is [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone is O=C([C@@H]1Cc2ccccc2S1)N1CCN([C@@H]2CCC[C@@H]2O)CC1.
What is the InChIKey of [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone?
The InChIKey is FHNPCUKBDDYNLB-VYDXJSESSA-N. The full InChI is InChI=1S/C18H24N2O2S/c21-15-6-3-5-14(15)19-8-10-20(11-9-19)18(22)17-12-13-4-1-2-7-16(13)23-17/h1-2,4,7,14-15,17,21H,3,5-6,8-12H2/t14-,15+,17+/m1/s1.
What are the key properties of [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone?
[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone has a molecular weight of 332.47 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 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-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone is sourced from PubChem (CID 95759137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).