(2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one

C14H21N3O2S2 — CID 104907865

IUPAC(2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C14H21N3O2S2/c1-20-8-3-12(15)14(19)17-6-4-16(5-7-17)13(18)11-2-9-21-10-11/h2,9-10,12H,3-8,15H2,1H3/t12-/m1/s1
InChIKeyQWDDODWAXMWDEA-GFCCVEGCSA-N
MW327.48 g/mol
LogP1.11
Rot. Bonds5

About (2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one

(2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one (PubChem CID 104907865) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is (2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one
PubChem CID104907865
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name(2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C14H21N3O2S2/c1-20-8-3-12(15)14(19)17-6-4-16(5-7-17)13(18)11-2-9-21-10-11/h2,9-10,12H,3-8,15H2,1H3/t12-/m1/s1
InChIKeyQWDDODWAXMWDEA-GFCCVEGCSA-N
XLogP1.11
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]pentan-1-one
CID 60962811
(2S)-2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119298879
(2R)-2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119298897
2-amino-3-phenyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119298888
(2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 119282076
2-(aminomethyl)-3-methyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one
CID 65227352
(2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104907576
2,2-difluoro-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 103514904
(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 22691873
2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 54873740
(2R)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906961
3-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one
CID 54873741

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one?
The IUPAC name of (2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one (CID 104907865) is (2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one is CSCC[C@@H](N)C(=O)N1CCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of (2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one?
The InChIKey is QWDDODWAXMWDEA-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-20-8-3-12(15)14(19)17-6-4-16(5-7-17)13(18)11-2-9-21-10-11/h2,9-10,12H,3-8,15H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one?
(2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one has a molecular weight of 327.48 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 104907865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).