(2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one

C15H23N3O2S — CID 104907576

IUPAC(2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C15H23N3O2S/c1-21-11-6-14(16)15(20)18-9-7-17(8-10-18)12-2-4-13(19)5-3-12/h2-5,14,19H,6-11,16H2,1H3/t14-/m1/s1
InChIKeyIOERUWGBABUUHV-CQSZACIVSA-N
MW309.44 g/mol
LogP1.12
Rot. Bonds5

About (2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one

(2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 104907576) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID104907576
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name(2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C15H23N3O2S/c1-21-11-6-14(16)15(20)18-9-7-17(8-10-18)12-2-4-13(19)5-3-12/h2-5,14,19H,6-11,16H2,1H3/t14-/m1/s1
InChIKeyIOERUWGBABUUHV-CQSZACIVSA-N
XLogP1.12
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 22691873
(2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906806
2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 54868636
(2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119826928
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
(2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one
CID 104907865
(2S)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methylpentan-1-one
CID 61173212
(2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 61164176
2-amino-1-(4-phenylpiperazin-1-yl)pentan-1-one
CID 43650090
2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 75513891
(2R)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906961
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one (CID 104907576) is (2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one is CSCC[C@@H](N)C(=O)N1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of (2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is IOERUWGBABUUHV-CQSZACIVSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-21-11-6-14(16)15(20)18-9-7-17(8-10-18)12-2-4-13(19)5-3-12/h2-5,14,19H,6-11,16H2,1H3/t14-/m1/s1.
What are the key properties of (2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one?
(2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 309.44 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 104907576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).