3-(2-aminophenyl)-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride

C17H23ClN4O4S — CID 120611507

IUPAC3-(2-aminophenyl)-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1
InChIInChI=1S/C17H22N4O4S.ClH/c18-16-4-2-1-3-14(16)5-6-17(22)20-8-10-21(11-9-20)26(23,24)13-15-7-12-25-19-15;/h1-4,7,12H,5-6,8-11,13,18H2;1H
InChIKeyCZXXQCDAAMZYKN-UHFFFAOYSA-N
MW414.92 g/mol
LogP1.29
Rot. Bonds6

About 3-(2-aminophenyl)-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride

3-(2-aminophenyl)-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 120611507) has the molecular formula C17H23ClN4O4S and a molecular weight of 414.92 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
PubChem CID120611507
Molecular FormulaC17H23ClN4O4S
Molecular Weight414.92 g/mol
Exact Mass414.11
IUPAC Name3-(2-aminophenyl)-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1
InChIInChI=1S/C17H22N4O4S.ClH/c18-16-4-2-1-3-14(16)5-6-17(22)20-8-10-21(11-9-20)26(23,24)13-15-7-12-25-19-15;/h1-4,7,12H,5-6,8-11,13,18H2;1H
InChIKeyCZXXQCDAAMZYKN-UHFFFAOYSA-N
XLogP1.29
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-2-phenylethanone;hydrochloride
CID 119338225
3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one
CID 120608007
3-(2-aminophenyl)-1-(4-benzoylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120608110
2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119186920
3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120612951
4-[3-(2-aminophenyl)propanoyl]-N-ethylpiperazine-1-carboxamide;hydrochloride
CID 120608383
3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 120612307
3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120608667
3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one
CID 120612625
3-(2-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120609548
3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 107272971
1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 120609476

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride (CID 120611507) is 3-(2-aminophenyl)-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride is Cl.Nc1ccccc1CCC(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1.
What is the InChIKey of 3-(2-aminophenyl)-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is CZXXQCDAAMZYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S.ClH/c18-16-4-2-1-3-14(16)5-6-17(22)20-8-10-21(11-9-20)26(23,24)13-15-7-12-25-19-15;/h1-4,7,12H,5-6,8-11,13,18H2;1H.
What are the key properties of 3-(2-aminophenyl)-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride?
3-(2-aminophenyl)-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 414.92 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 120611507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).