2-amino-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-2-phenylethanone;hydrochloride

C16H21ClN4O4S — CID 119338225

IUPAC2-amino-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-2-phenylethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1)c1ccccc1
InChIInChI=1S/C16H20N4O4S.ClH/c17-15(13-4-2-1-3-5-13)16(21)19-7-9-20(10-8-19)25(22,23)12-14-6-11-24-18-14;/h1-6,11,15H,7-10,12,17H2;1H
InChIKeyXCVUDGWYZVOQGN-UHFFFAOYSA-N
MW400.89 g/mol
LogP0.77
Rot. Bonds5

About 2-amino-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-2-phenylethanone;hydrochloride

2-amino-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-2-phenylethanone;hydrochloride (PubChem CID 119338225) has the molecular formula C16H21ClN4O4S and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-amino-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-2-phenylethanone;hydrochloride
PubChem CID119338225
Molecular FormulaC16H21ClN4O4S
Molecular Weight400.89 g/mol
Exact Mass400.10
IUPAC Name2-amino-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-2-phenylethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1)c1ccccc1
InChIInChI=1S/C16H20N4O4S.ClH/c17-15(13-4-2-1-3-5-13)16(21)19-7-9-20(10-8-19)25(22,23)12-14-6-11-24-18-14;/h1-6,11,15H,7-10,12,17H2;1H
InChIKeyXCVUDGWYZVOQGN-UHFFFAOYSA-N
XLogP0.77
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-aminophenyl)-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120611507
2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119186920
2-amino-1-morpholin-4-yl-2-phenylethanone
CID 24701957
3-[[4-(2-chloroprop-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole
CID 71988744
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-2-phenylethanone
CID 22691647
2-amino-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24693981
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole
CID 71988747
[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119338230
(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride
CID 171689425
(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
CID 28801220
2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119844271

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-2-phenylethanone;hydrochloride?
The IUPAC name of 2-amino-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-2-phenylethanone;hydrochloride (CID 119338225) is 2-amino-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-2-phenylethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-2-phenylethanone;hydrochloride?
The canonical SMILES for 2-amino-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-2-phenylethanone;hydrochloride is Cl.NC(C(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1)c1ccccc1.
What is the InChIKey of 2-amino-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-2-phenylethanone;hydrochloride?
The InChIKey is XCVUDGWYZVOQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S.ClH/c17-15(13-4-2-1-3-5-13)16(21)19-7-9-20(10-8-19)25(22,23)12-14-6-11-24-18-14;/h1-6,11,15H,7-10,12,17H2;1H.
What are the key properties of 2-amino-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-2-phenylethanone;hydrochloride?
2-amino-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-2-phenylethanone;hydrochloride has a molecular weight of 400.89 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-2-phenylethanone;hydrochloride is sourced from PubChem (CID 119338225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).