(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone

C21H29N3O4S — CID 9326894

IUPAC(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3c(C)noc3C(C)C)CC2)c(C)c1
InChIInChI=1S/C21H29N3O4S/c1-13(2)19-18(17(6)22-28-19)21(25)23-7-9-24(10-8-23)29(26,27)20-15(4)11-14(3)12-16(20)5/h11-13H,7-10H2,1-6H3
InChIKeyXESJQQCLZUTUMC-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.18
Rot. Bonds4

About (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone

(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 9326894) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID9326894
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3c(C)noc3C(C)C)CC2)c(C)c1
InChIInChI=1S/C21H29N3O4S/c1-13(2)19-18(17(6)22-28-19)21(25)23-7-9-24(10-8-23)29(26,27)20-15(4)11-14(3)12-16(20)5/h11-13H,7-10H2,1-6H3
InChIKeyXESJQQCLZUTUMC-UHFFFAOYSA-N
XLogP3.18
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 26261127
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 9156672
(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26312429
4-methyl-5-[4-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 18284426
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(5-propan-2-yl-1,3-oxazol-4-yl)methanone
CID 75463189
N,N-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 971390
N-(4-fluorophenyl)-4-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)piperazine-1-carboxamide
CID 37443505
(2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 30288288
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110646737
pyrazin-2-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 29436988
(3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 55928835
[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 146086580

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 9326894) is (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3c(C)noc3C(C)C)CC2)c(C)c1.
What is the InChIKey of (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is XESJQQCLZUTUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-13(2)19-18(17(6)22-28-19)21(25)23-7-9-24(10-8-23)29(26,27)20-15(4)11-14(3)12-16(20)5/h11-13H,7-10H2,1-6H3.
What are the key properties of (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone?
(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 419.55 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 9326894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).