5-(4,4-dimethylazepan-1-yl)sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine

C15H21N3O3S — CID 71997371

IUPAC5-(4,4-dimethylazepan-1-yl)sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine
SMILESCc1noc2ncc(S(=O)(=O)N3CCCC(C)(C)CC3)cc12
InChIInChI=1S/C15H21N3O3S/c1-11-13-9-12(10-16-14(13)21-17-11)22(19,20)18-7-4-5-15(2,3)6-8-18/h9-10H,4-8H2,1-3H3
InChIKeyQKNKHMSYTCNBOC-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.73
Rot. Bonds2

About 5-(4,4-dimethylazepan-1-yl)sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine

5-(4,4-dimethylazepan-1-yl)sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine (PubChem CID 71997371) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 5-(4,4-dimethylazepan-1-yl)sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name5-(4,4-dimethylazepan-1-yl)sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine
PubChem CID71997371
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name5-(4,4-dimethylazepan-1-yl)sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine
SMILESCc1noc2ncc(S(=O)(=O)N3CCCC(C)(C)CC3)cc12
InChIInChI=1S/C15H21N3O3S/c1-11-13-9-12(10-16-14(13)21-17-11)22(19,20)18-7-4-5-15(2,3)6-8-18/h9-10H,4-8H2,1-3H3
InChIKeyQKNKHMSYTCNBOC-UHFFFAOYSA-N
XLogP2.73
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylazepan-1-yl)sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine?
The IUPAC name of 5-(4,4-dimethylazepan-1-yl)sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine (CID 71997371) is 5-(4,4-dimethylazepan-1-yl)sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 5-(4,4-dimethylazepan-1-yl)sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine?
The canonical SMILES for 5-(4,4-dimethylazepan-1-yl)sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine is Cc1noc2ncc(S(=O)(=O)N3CCCC(C)(C)CC3)cc12.
What is the InChIKey of 5-(4,4-dimethylazepan-1-yl)sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine?
The InChIKey is QKNKHMSYTCNBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-11-13-9-12(10-16-14(13)21-17-11)22(19,20)18-7-4-5-15(2,3)6-8-18/h9-10H,4-8H2,1-3H3.
What are the key properties of 5-(4,4-dimethylazepan-1-yl)sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine?
5-(4,4-dimethylazepan-1-yl)sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine has a molecular weight of 323.42 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylazepan-1-yl)sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 71997371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).