1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine

C14H19N3O3S — CID 62332403

IUPAC1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine
SMILESCc1ccc(Cc2noc(C(N)CCS(C)(=O)=O)n2)cc1
InChIInChI=1S/C14H19N3O3S/c1-10-3-5-11(6-4-10)9-13-16-14(20-17-13)12(15)7-8-21(2,18)19/h3-6,12H,7-9,15H2,1-2H3
InChIKeyQHHSLSSBTPRSGB-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.40
Rot. Bonds6

About 1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine

1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine (PubChem CID 62332403) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine
PubChem CID62332403
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine
SMILESCc1ccc(Cc2noc(C(N)CCS(C)(=O)=O)n2)cc1
InChIInChI=1S/C14H19N3O3S/c1-10-3-5-11(6-4-10)9-13-16-14(20-17-13)12(15)7-8-21(2,18)19/h3-6,12H,7-9,15H2,1-2H3
InChIKeyQHHSLSSBTPRSGB-UHFFFAOYSA-N
XLogP1.40
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104880736
(1R)-3-methyl-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 94400325
5-(1-amino-3-methylsulfonylpropyl)-1,2,4-oxadiazol-3-amine
CID 65418555
1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43103025
1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine
CID 107502076
4-[[5-(1-amino-3-methoxypropyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 55076144
(1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93259654
1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine
CID 115529105
N-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352252
3-amino-3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 61229704
1-(4-methylphenyl)-3-methylsulfonylpropan-1-amine
CID 62608341
4-[[5-(1-aminopropyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 43470380

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine (CID 62332403) is 1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine is Cc1ccc(Cc2noc(C(N)CCS(C)(=O)=O)n2)cc1.
What is the InChIKey of 1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine?
The InChIKey is QHHSLSSBTPRSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-10-3-5-11(6-4-10)9-13-16-14(20-17-13)12(15)7-8-21(2,18)19/h3-6,12H,7-9,15H2,1-2H3.
What are the key properties of 1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine?
1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine has a molecular weight of 309.39 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 62332403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).