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

C19H33Cl2N3OS2 — CID 18932979

IUPAC[4-(2-amino-3-sulfanylpropyl)-3-(2-methylsulfanylethyl)piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride
SMILESCSCCC1CN(C(=O)c2cccc(C)c2C)CCN1CC(N)CS.Cl.Cl
InChIInChI=1S/C19H31N3OS2.2ClH/c1-14-5-4-6-18(15(14)2)19(23)22-9-8-21(11-16(20)13-24)17(12-22)7-10-25-3;;/h4-6,16-17,24H,7-13,20H2,1-3H3;2*1H
InChIKeyNQEBCDOKXFDRKU-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.28
Rot. Bonds7

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

[4-(2-amino-3-sulfanylpropyl)-3-(2-methylsulfanylethyl)piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride (PubChem CID 18932979) has the molecular formula C19H33Cl2N3OS2 and a molecular weight of 454.53 g/mol. Its IUPAC name is [4-(2-amino-3-sulfanylpropyl)-3-(2-methylsulfanylethyl)piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(2-amino-3-sulfanylpropyl)-3-(2-methylsulfanylethyl)piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride
PubChem CID18932979
Molecular FormulaC19H33Cl2N3OS2
Molecular Weight454.53 g/mol
Exact Mass453.14
IUPAC Name[4-(2-amino-3-sulfanylpropyl)-3-(2-methylsulfanylethyl)piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride
SMILESCSCCC1CN(C(=O)c2cccc(C)c2C)CCN1CC(N)CS.Cl.Cl
InChIInChI=1S/C19H31N3OS2.2ClH/c1-14-5-4-6-18(15(14)2)19(23)22-9-8-21(11-16(20)13-24)17(12-22)7-10-25-3;;/h4-6,16-17,24H,7-13,20H2,1-3H3;2*1H
InChIKeyNQEBCDOKXFDRKU-UHFFFAOYSA-N
XLogP3.28
TPSA49.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2R)-2-amino-3-sulfanylpropyl]piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride
CID 22884085
[(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 22884059
(2,3-dimethylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78783803
methyl 4-(2,3-dimethylbenzoyl)morpholine-2-carboxylate
CID 78926701
[(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 172716930
(2,3-dichlorophenyl)-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methanone
CID 91836240
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
(2,3-dimethylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119560822
[4-[2-amino-3-(2-phenylmethoxyphenyl)propyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 11663795
(2-amino-3-methylphenyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 63602925
[(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
CID 67629599
2-[4-(2,3-dimethylbenzoyl)piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 51257088

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3-sulfanylpropyl)-3-(2-methylsulfanylethyl)piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride?
The IUPAC name of [4-(2-amino-3-sulfanylpropyl)-3-(2-methylsulfanylethyl)piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride (CID 18932979) is [4-(2-amino-3-sulfanylpropyl)-3-(2-methylsulfanylethyl)piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride.
What is the SMILES notation for [4-(2-amino-3-sulfanylpropyl)-3-(2-methylsulfanylethyl)piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride?
The canonical SMILES for [4-(2-amino-3-sulfanylpropyl)-3-(2-methylsulfanylethyl)piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride is CSCCC1CN(C(=O)c2cccc(C)c2C)CCN1CC(N)CS.Cl.Cl.
What is the InChIKey of [4-(2-amino-3-sulfanylpropyl)-3-(2-methylsulfanylethyl)piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride?
The InChIKey is NQEBCDOKXFDRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS2.2ClH/c1-14-5-4-6-18(15(14)2)19(23)22-9-8-21(11-16(20)13-24)17(12-22)7-10-25-3;;/h4-6,16-17,24H,7-13,20H2,1-3H3;2*1H.
What are the key properties of [4-(2-amino-3-sulfanylpropyl)-3-(2-methylsulfanylethyl)piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride?
[4-(2-amino-3-sulfanylpropyl)-3-(2-methylsulfanylethyl)piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride has a molecular weight of 454.53 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3-sulfanylpropyl)-3-(2-methylsulfanylethyl)piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride is sourced from PubChem (CID 18932979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).