[4-[(2R)-2-amino-3-sulfanylpropyl]piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride

C16H27Cl2N3OS — CID 22884085

IUPAC[4-[(2R)-2-amino-3-sulfanylpropyl]piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride
SMILESCc1cccc(C(=O)N2CCN(C[C@@H](N)CS)CC2)c1C.Cl.Cl
InChIInChI=1S/C16H25N3OS.2ClH/c1-12-4-3-5-15(13(12)2)16(20)19-8-6-18(7-9-19)10-14(17)11-21;;/h3-5,14,21H,6-11,17H2,1-2H3;2*1H/t14-;;/m1../s1
InChIKeyVBTNJNKFOAIKMP-FMOMHUKBSA-N
MW380.39 g/mol
LogP2.16
Rot. Bonds4

About [4-[(2R)-2-amino-3-sulfanylpropyl]piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride

[4-[(2R)-2-amino-3-sulfanylpropyl]piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride (PubChem CID 22884085) has the molecular formula C16H27Cl2N3OS and a molecular weight of 380.39 g/mol. Its IUPAC name is [4-[(2R)-2-amino-3-sulfanylpropyl]piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[(2R)-2-amino-3-sulfanylpropyl]piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride
PubChem CID22884085
Molecular FormulaC16H27Cl2N3OS
Molecular Weight380.39 g/mol
Exact Mass379.13
IUPAC Name[4-[(2R)-2-amino-3-sulfanylpropyl]piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride
SMILESCc1cccc(C(=O)N2CCN(C[C@@H](N)CS)CC2)c1C.Cl.Cl
InChIInChI=1S/C16H25N3OS.2ClH/c1-12-4-3-5-15(13(12)2)16(20)19-8-6-18(7-9-19)10-14(17)11-21;;/h3-5,14,21H,6-11,17H2,1-2H3;2*1H/t14-;;/m1../s1
InChIKeyVBTNJNKFOAIKMP-FMOMHUKBSA-N
XLogP2.16
TPSA49.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-(2-amino-3-sulfanylpropyl)-3-(2-methylsulfanylethyl)piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride
CID 18932979
(2,3-dimethylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856697
2-[4-(2,3-dimethylbenzoyl)piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 51257088
(2,3-dimethylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119560822
[4-[2-hydroxy-2-(2-methylphenyl)ethyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 71863167
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
(2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 114344301
1-[4-(2-methylbenzoyl)piperazin-1-yl]propan-2-one
CID 82132828
[4-(2-methylpropyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 70229346
aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
aziridin-1-yl-(3-iodo-2-methylphenyl)methanone
CID 130616512
1-[4-(3-amino-2-methylbenzoyl)piperazin-1-yl]ethanone
CID 16785939

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-amino-3-sulfanylpropyl]piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride?
The IUPAC name of [4-[(2R)-2-amino-3-sulfanylpropyl]piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride (CID 22884085) is [4-[(2R)-2-amino-3-sulfanylpropyl]piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride.
What is the SMILES notation for [4-[(2R)-2-amino-3-sulfanylpropyl]piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride?
The canonical SMILES for [4-[(2R)-2-amino-3-sulfanylpropyl]piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride is Cc1cccc(C(=O)N2CCN(C[C@@H](N)CS)CC2)c1C.Cl.Cl.
What is the InChIKey of [4-[(2R)-2-amino-3-sulfanylpropyl]piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride?
The InChIKey is VBTNJNKFOAIKMP-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H25N3OS.2ClH/c1-12-4-3-5-15(13(12)2)16(20)19-8-6-18(7-9-19)10-14(17)11-21;;/h3-5,14,21H,6-11,17H2,1-2H3;2*1H/t14-;;/m1../s1.
What are the key properties of [4-[(2R)-2-amino-3-sulfanylpropyl]piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride?
[4-[(2R)-2-amino-3-sulfanylpropyl]piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride has a molecular weight of 380.39 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-amino-3-sulfanylpropyl]piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride is sourced from PubChem (CID 22884085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).