(3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride

C16H21ClN4O4S — CID 119694725

IUPAC(3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(N)c2)CC1.Cl
InChIInChI=1S/C16H20N4O4S.ClH/c1-11-15(12(2)24-18-11)25(22,23)20-8-6-19(7-9-20)16(21)13-4-3-5-14(17)10-13;/h3-5,10H,6-9,17H2,1-2H3;1H
InChIKeyXJNCBMUFRHEKPH-UHFFFAOYSA-N
MW400.89 g/mol
LogP1.44
Rot. Bonds3

About (3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride

(3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride (PubChem CID 119694725) has the molecular formula C16H21ClN4O4S and a molecular weight of 400.89 g/mol. Its IUPAC name is (3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride
PubChem CID119694725
Molecular FormulaC16H21ClN4O4S
Molecular Weight400.89 g/mol
Exact Mass400.10
IUPAC Name(3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(N)c2)CC1.Cl
InChIInChI=1S/C16H20N4O4S.ClH/c1-11-15(12(2)24-18-11)25(22,23)20-8-6-19(7-9-20)16(21)13-4-3-5-14(17)10-13;/h3-5,10H,6-9,17H2,1-2H3;1H
InChIKeyXJNCBMUFRHEKPH-UHFFFAOYSA-N
XLogP1.44
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 51.44
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

(4-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119697352
2,3-dihydro-1,4-benzodioxin-6-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9150905
1-benzofuran-2-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9151007
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 18382318
(3-aminophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678940
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 27364501
(2,4-difluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9150819
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 9150779
(5-chloro-2-hydroxyphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 18119578
1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
CID 26011013
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 27364436

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride (CID 119694725) is (3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride is Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(N)c2)CC1.Cl.
What is the InChIKey of (3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride?
The InChIKey is XJNCBMUFRHEKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S.ClH/c1-11-15(12(2)24-18-11)25(22,23)20-8-6-19(7-9-20)16(21)13-4-3-5-14(17)10-13;/h3-5,10H,6-9,17H2,1-2H3;1H.
What are the key properties of (3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride?
(3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride has a molecular weight of 400.89 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119694725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).