3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole

C16H22N4O3S — CID 133481686

IUPAC3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
SMILESCc1cccc(N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)n1
InChIInChI=1S/C16H22N4O3S/c1-12-6-4-7-15(17-12)19-8-5-9-20(11-10-19)24(21,22)16-13(2)18-23-14(16)3/h4,6-7H,5,8-11H2,1-3H3
InChIKeyMWTHHYNHTXYZMC-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.90
Rot. Bonds3

About 3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole

3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole (PubChem CID 133481686) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
PubChem CID133481686
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
SMILESCc1cccc(N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)n1
InChIInChI=1S/C16H22N4O3S/c1-12-6-4-7-15(17-12)19-8-5-9-20(11-10-19)24(21,22)16-13(2)18-23-14(16)3/h4,6-7H,5,8-11H2,1-3H3
InChIKeyMWTHHYNHTXYZMC-UHFFFAOYSA-N
XLogP1.90
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-4-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 121053065
3,5-dimethyl-4-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 121053093
3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 75461716
4-[4-(2,6-dichlorophenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 113080468
1-cyclopropylsulfonyl-4-(6-methyl-2-pyridinyl)-1,4-diazepane
CID 163346171
3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 30159035
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396530
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 133333055
3,5-dimethyl-4-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1,2-oxazole
CID 133432353
1-(3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine
CID 3716411
3,5-dimethyl-4-[(4-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,2-oxazole
CID 30038844

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole (CID 133481686) is 3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole is Cc1cccc(N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)n1.
What is the InChIKey of 3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The InChIKey is MWTHHYNHTXYZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-12-6-4-7-15(17-12)19-8-5-9-20(11-10-19)24(21,22)16-13(2)18-23-14(16)3/h4,6-7H,5,8-11H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole has a molecular weight of 350.44 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole is sourced from PubChem (CID 133481686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).