2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine

C18H24N2O3S — CID 170507987

IUPAC2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
SMILESCc1ccc(S(=O)(=O)N2CCc3oc(C(C)(C)C)nc3C2)cc1C
InChIInChI=1S/C18H24N2O3S/c1-12-6-7-14(10-13(12)2)24(21,22)20-9-8-16-15(11-20)19-17(23-16)18(3,4)5/h6-7,10H,8-9,11H2,1-5H3
InChIKeySPLHURMQEHCSTJ-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.34
Rot. Bonds2

About 2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine

2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine (PubChem CID 170507987) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine.

Molecular Properties

Compound Name2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
PubChem CID170507987
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
SMILESCc1ccc(S(=O)(=O)N2CCc3oc(C(C)(C)C)nc3C2)cc1C
InChIInChI=1S/C18H24N2O3S/c1-12-6-7-14(10-13(12)2)24(21,22)20-9-8-16-15(11-20)19-17(23-16)18(3,4)5/h6-7,10H,8-9,11H2,1-5H3
InChIKeySPLHURMQEHCSTJ-UHFFFAOYSA-N
XLogP3.34
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 170510610
5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 86265131
12-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183851
2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169414423
(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(3-methyl-2-pyridinyl)methanone
CID 169417212
1-tert-butyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074853
2-cyclobutyl-5-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169411650
1-(3,4-dimethylphenyl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 19684793
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
2-propan-2-yl-5-pyridin-3-ylsulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169412615
(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-pyrimidin-5-ylmethanone
CID 169411802
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The IUPAC name of 2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine (CID 170507987) is 2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine.
What is the SMILES notation for 2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The canonical SMILES for 2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine is Cc1ccc(S(=O)(=O)N2CCc3oc(C(C)(C)C)nc3C2)cc1C.
What is the InChIKey of 2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The InChIKey is SPLHURMQEHCSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-12-6-7-14(10-13(12)2)24(21,22)20-9-8-16-15(11-20)19-17(23-16)18(3,4)5/h6-7,10H,8-9,11H2,1-5H3.
What are the key properties of 2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine has a molecular weight of 348.47 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 170507987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).