4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine

C15H19N3O2S — CID 106602074

IUPAC4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCNC(C)CCc1nc(C2CSc3ccccc3O2)no1
InChIInChI=1S/C15H19N3O2S/c1-10(16-2)7-8-14-17-15(18-20-14)12-9-21-13-6-4-3-5-11(13)19-12/h3-6,10,12,16H,7-9H2,1-2H3
InChIKeySLBSZSQAMXHLDP-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.84
Rot. Bonds5

About 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine

4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (PubChem CID 106602074) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.

Molecular Properties

Compound Name4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
PubChem CID106602074
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCNC(C)CCc1nc(C2CSc3ccccc3O2)no1
InChIInChI=1S/C15H19N3O2S/c1-10(16-2)7-8-14-17-15(18-20-14)12-9-21-13-6-4-3-5-11(13)19-12/h3-6,10,12,16H,7-9H2,1-2H3
InChIKeySLBSZSQAMXHLDP-UHFFFAOYSA-N
XLogP2.84
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 106602056
1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106600408
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106602360
(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106600482
(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106600436
N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine
CID 106601961
3-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106602043
4-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-N-methylbutan-2-amine
CID 64986076
N-methyl-4-[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79663367
3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 106602114
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106602068
N-methyl-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350541

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The IUPAC name of 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (CID 106602074) is 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.
What is the SMILES notation for 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The canonical SMILES for 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is CNC(C)CCc1nc(C2CSc3ccccc3O2)no1.
What is the InChIKey of 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The InChIKey is SLBSZSQAMXHLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10(16-2)7-8-14-17-15(18-20-14)12-9-21-13-6-4-3-5-11(13)19-12/h3-6,10,12,16H,7-9H2,1-2H3.
What are the key properties of 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine has a molecular weight of 305.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is sourced from PubChem (CID 106602074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).