(2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol

C16H22N2O2S — CID 30637791

IUPAC(2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol
SMILESOC[C@@H](O)CN1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C16H22N2O2S/c19-11-14(20)10-18-7-5-17(6-8-18)9-13-12-21-16-4-2-1-3-15(13)16/h1-4,12,14,19-20H,5-11H2/t14-/m0/s1
InChIKeyYPIWHZVODOWNSP-AWEZNQCLSA-N
MW306.43 g/mol
LogP1.37
Rot. Bonds5

About (2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol

(2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol (PubChem CID 30637791) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is (2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol
PubChem CID30637791
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name(2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol
SMILESOC[C@@H](O)CN1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C16H22N2O2S/c19-11-14(20)10-18-7-5-17(6-8-18)9-13-12-21-16-4-2-1-3-15(13)16/h1-4,12,14,19-20H,5-11H2/t14-/m0/s1
InChIKeyYPIWHZVODOWNSP-AWEZNQCLSA-N
XLogP1.37
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 60705027
2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol
CID 63738856
1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid
CID 17499333
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile
CID 63744844
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide
CID 17434577
1-(1-benzothiophen-3-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanol
CID 44603504
(3R)-1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 119905365
2-[[2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]acetyl]amino]benzamide
CID 16596397
4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 39979475
4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 167808047
(3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine
CID 66807220

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol (CID 30637791) is (2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol is OC[C@@H](O)CN1CCN(Cc2csc3ccccc23)CC1.
What is the InChIKey of (2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol?
The InChIKey is YPIWHZVODOWNSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O2S/c19-11-14(20)10-18-7-5-17(6-8-18)9-13-12-21-16-4-2-1-3-15(13)16/h1-4,12,14,19-20H,5-11H2/t14-/m0/s1.
What are the key properties of (2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol?
(2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol has a molecular weight of 306.43 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol is sourced from PubChem (CID 30637791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).