(2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one

C15H22ClN3OS — CID 104906806

IUPAC(2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H22ClN3OS/c1-21-10-5-14(17)15(20)19-8-6-18(7-9-19)13-4-2-3-12(16)11-13/h2-4,11,14H,5-10,17H2,1H3/t14-/m1/s1
InChIKeyBYAVELORNBWCGO-CQSZACIVSA-N
MW327.88 g/mol
LogP2.07
Rot. Bonds5

About (2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one

(2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 104906806) has the molecular formula C15H22ClN3OS and a molecular weight of 327.88 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID104906806
Molecular FormulaC15H22ClN3OS
Molecular Weight327.88 g/mol
Exact Mass327.12
IUPAC Name(2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H22ClN3OS/c1-21-10-5-14(17)15(20)19-8-6-18(7-9-19)13-4-2-3-12(16)11-13/h2-4,11,14H,5-10,17H2,1H3/t14-/m1/s1
InChIKeyBYAVELORNBWCGO-CQSZACIVSA-N
XLogP2.07
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104907576
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134059593
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
2-(aminomethyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one
CID 65225836
4-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120564149
2-amino-1-(4-phenylpiperazin-1-yl)pentan-1-one
CID 43650090
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 39073793
1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione
CID 3394778

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one (CID 104906806) is (2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one is CSCC[C@@H](N)C(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is BYAVELORNBWCGO-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22ClN3OS/c1-21-10-5-14(17)15(20)19-8-6-18(7-9-19)13-4-2-3-12(16)11-13/h2-4,11,14H,5-10,17H2,1H3/t14-/m1/s1.
What are the key properties of (2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one?
(2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 327.88 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 104906806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).