1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one

C16H26N2O2S — CID 164633239

IUPAC1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one
SMILESCC[C@@H](CO)N1CCN(C(=O)CCc2ccc(C)s2)CC1
InChIInChI=1S/C16H26N2O2S/c1-3-14(12-19)17-8-10-18(11-9-17)16(20)7-6-15-5-4-13(2)21-15/h4-5,14,19H,3,6-12H2,1-2H3/t14-/m0/s1
InChIKeyIJJBFYFCWTVBHS-AWEZNQCLSA-N
MW310.46 g/mol
LogP1.90
Rot. Bonds6

About 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one

1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one (PubChem CID 164633239) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one
PubChem CID164633239
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one
SMILESCC[C@@H](CO)N1CCN(C(=O)CCc2ccc(C)s2)CC1
InChIInChI=1S/C16H26N2O2S/c1-3-14(12-19)17-8-10-18(11-9-17)16(20)7-6-15-5-4-13(2)21-15/h4-5,14,19H,3,6-12H2,1-2H3/t14-/m0/s1
InChIKeyIJJBFYFCWTVBHS-AWEZNQCLSA-N
XLogP1.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one with MolForge

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Related Compounds

1-(4-Methylpiperazin-1-yl)-4-(thiophen-2-yl)butan-1-one
CID 60634783
1-[4-(1-Methylpiperidin-3-yl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one
CID 71976315
1-(4-Cyclohexylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 162676750
{(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[4-(2-thienyl)butanoyl]pyrrolidin-3-yl}methanol
CID 72914056
1-(4-Methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 39910389
1-[(3R,4R)-3-(4,4-Difluoropiperidin-1-YL)-4-hydroxypyrrolidin-1-YL]-2-(5-methylthiophen-2-YL)ethanone
CID 110108481
1-[(3R,4R)-3-(4,4-Difluoropiperidin-1-YL)-4-hydroxypyrrolidin-1-YL]-3-(thiophen-2-YL)propan-1-one
CID 110108495
4-(5-Methylthiophen-2-yl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one
CID 112329283
Ethyl 4-{1-[4-(2-thienyl)butanoyl]-3-piperidinyl}-1-piperazinecarboxylate
CID 45182917
1-[3-[(Dimethylamino)methyl]morpholin-4-yl]-2-thiophen-2-ylethanone
CID 71785978
1-[3-[[2-Hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone
CID 71785980
1-(4-Propan-2-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 21025394

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one?
The IUPAC name of 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one (CID 164633239) is 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one?
The canonical SMILES for 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one is CC[C@@H](CO)N1CCN(C(=O)CCc2ccc(C)s2)CC1.
What is the InChIKey of 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one?
The InChIKey is IJJBFYFCWTVBHS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-14(12-19)17-8-10-18(11-9-17)16(20)7-6-15-5-4-13(2)21-15/h4-5,14,19H,3,6-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one?
1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one has a molecular weight of 310.46 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 164633239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).