[2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone

C24H28N4O4S — CID 41283537

IUPAC[2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
SMILESCc1cccc(Nc2ccccc2C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1C
InChIInChI=1S/C24H28N4O4S/c1-16-8-7-11-21(17(16)2)25-22-10-6-5-9-20(22)24(29)27-12-14-28(15-13-27)33(30,31)23-18(3)26-32-19(23)4/h5-11,25H,12-15H2,1-4H3
InChIKeyLTHQJDRZOINEOA-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.80
Rot. Bonds5

About [2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone

[2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone (PubChem CID 41283537) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
PubChem CID41283537
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name[2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
SMILESCc1cccc(Nc2ccccc2C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1C
InChIInChI=1S/C24H28N4O4S/c1-16-8-7-11-21(17(16)2)25-22-10-6-5-9-20(22)24(29)27-12-14-28(15-13-27)33(30,31)23-18(3)26-32-19(23)4/h5-11,25H,12-15H2,1-4H3
InChIKeyLTHQJDRZOINEOA-UHFFFAOYSA-N
XLogP3.80
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
CID 17481067
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108569871
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046598
(2,4-difluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9150819
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]-quinolin-2-ylmethanone
CID 9150779
(3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride
CID 119694725
(5-chloro-2-hydroxyphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 18119578
(3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 55928835
1-benzofuran-2-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9151007
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 26995914
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
CID 46523810

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone (CID 41283537) is [2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone is Cc1cccc(Nc2ccccc2C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone?
The InChIKey is LTHQJDRZOINEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-16-8-7-11-21(17(16)2)25-22-10-6-5-9-20(22)24(29)27-12-14-28(15-13-27)33(30,31)23-18(3)26-32-19(23)4/h5-11,25H,12-15H2,1-4H3.
What are the key properties of [2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone?
[2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone has a molecular weight of 468.58 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 41283537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).