[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone

C17H24N2O3S — CID 95351683

IUPAC[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
SMILESCC[C@H](O)CN1CCN(C(=O)[C@H]2CSc3ccccc3O2)CC1
InChIInChI=1S/C17H24N2O3S/c1-2-13(20)11-18-7-9-19(10-8-18)17(21)15-12-23-16-6-4-3-5-14(16)22-15/h3-6,13,15,20H,2,7-12H2,1H3/t13-,15+/m0/s1
InChIKeyLTOUKXJBSNCCHD-DZGCQCFKSA-N
MW336.46 g/mol
LogP1.45
Rot. Bonds4

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

[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone (PubChem CID 95351683) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
PubChem CID95351683
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
SMILESCC[C@H](O)CN1CCN(C(=O)[C@H]2CSc3ccccc3O2)CC1
InChIInChI=1S/C17H24N2O3S/c1-2-13(20)11-18-7-9-19(10-8-18)17(21)15-12-23-16-6-4-3-5-14(16)22-15/h3-6,13,15,20H,2,7-12H2,1H3/t13-,15+/m0/s1
InChIKeyLTOUKXJBSNCCHD-DZGCQCFKSA-N
XLogP1.45
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 95325817
2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone
CID 71881156
2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone
CID 106600693
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one
CID 107896448
2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877119
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one
CID 106600750
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone
CID 106600800
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone
CID 106600878
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768616
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone
CID 106600855
3,4-dihydro-2H-chromen-2-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163346744
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 106600757

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone (CID 95351683) is [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone is CC[C@H](O)CN1CCN(C(=O)[C@H]2CSc3ccccc3O2)CC1.
What is the InChIKey of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone?
The InChIKey is LTOUKXJBSNCCHD-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-2-13(20)11-18-7-9-19(10-8-18)17(21)15-12-23-16-6-4-3-5-14(16)22-15/h3-6,13,15,20H,2,7-12H2,1H3/t13-,15+/m0/s1.
What are the key properties of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone?
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone has a molecular weight of 336.46 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 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]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone is sourced from PubChem (CID 95351683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).