3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole

C17H22N2O3S — CID 90608649

IUPAC3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C17H22N2O3S/c1-13-17(14(2)22-18-13)23(20,21)19-11-7-6-10-16(12-19)15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-12H2,1-2H3
InChIKeyAGSYSVDJXOURPU-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.25
Rot. Bonds3

About 3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole

3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole (PubChem CID 90608649) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole
PubChem CID90608649
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C17H22N2O3S/c1-13-17(14(2)22-18-13)23(20,21)19-11-7-6-10-16(12-19)15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-12H2,1-2H3
InChIKeyAGSYSVDJXOURPU-UHFFFAOYSA-N
XLogP3.25
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-4-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonyl-1,2-oxazole
CID 131909529
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 11926625
3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole
CID 75461129
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 45195580
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethyl-N-phenylpiperidine-3-carboxamide
CID 51265846
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-phenylazepan-1-yl)methanone
CID 90608578
(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 7030539
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 3756181
4-[4-(benzenesulfonyl)piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 90589443
[(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 93041357
cyclopentyl-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carbonyl]piperazin-1-yl]methanone
CID 55566653

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole (CID 90608649) is 3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of 3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole?
The InChIKey is AGSYSVDJXOURPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-13-17(14(2)22-18-13)23(20,21)19-11-7-6-10-16(12-19)15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-12H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole?
3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole has a molecular weight of 334.44 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole is sourced from PubChem (CID 90608649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).