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

C17H23N3O3S — CID 75461716

IUPAC3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
SMILESCc1ccc(N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1
InChIInChI=1S/C17H23N3O3S/c1-13-5-7-16(8-6-13)19-9-4-10-20(12-11-19)24(21,22)17-14(2)18-23-15(17)3/h5-8H,4,9-12H2,1-3H3
InChIKeyLATBZEJAPLGTRZ-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.50
Rot. Bonds3

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

3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole (PubChem CID 75461716) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
PubChem CID75461716
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
SMILESCc1ccc(N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1
InChIInChI=1S/C17H23N3O3S/c1-13-5-7-16(8-6-13)19-9-4-10-20(12-11-19)24(21,22)17-14(2)18-23-15(17)3/h5-8H,4,9-12H2,1-3H3
InChIKeyLATBZEJAPLGTRZ-UHFFFAOYSA-N
XLogP2.50
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 30159035
3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 113077780
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-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 133481686
3,5-dimethyl-4-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 121053093
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 51274962
4-[4-(2,6-dichlorophenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 113080468
3,5-dimethyl-4-[(4-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,2-oxazole
CID 30038844
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
4-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 126892897
4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 133333055
6-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361416

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole (CID 75461716) is 3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole is Cc1ccc(N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1.
What is the InChIKey of 3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The InChIKey is LATBZEJAPLGTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-13-5-7-16(8-6-13)19-9-4-10-20(12-11-19)24(21,22)17-14(2)18-23-15(17)3/h5-8H,4,9-12H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole has a molecular weight of 349.46 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole is sourced from PubChem (CID 75461716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).