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

C15H21N3O3S — CID 125438809

IUPAC(2S)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylsulfonylpropan-2-amine
SMILESCc1ccc(-c2noc(CCN[C@@H](C)CS(C)(=O)=O)n2)cc1
InChIInChI=1S/C15H21N3O3S/c1-11-4-6-13(7-5-11)15-17-14(21-18-15)8-9-16-12(2)10-22(3,19)20/h4-7,12,16H,8-10H2,1-3H3/t12-/m0/s1
InChIKeyXGBCGMXGROQLGP-LBPRGKRZSA-N
MW323.42 g/mol
LogP1.61
Rot. Bonds7

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

(2S)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylsulfonylpropan-2-amine (PubChem CID 125438809) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is (2S)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylsulfonylpropan-2-amine.

Molecular Properties

Compound Name(2S)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylsulfonylpropan-2-amine
PubChem CID125438809
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name(2S)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylsulfonylpropan-2-amine
SMILESCc1ccc(-c2noc(CCN[C@@H](C)CS(C)(=O)=O)n2)cc1
InChIInChI=1S/C15H21N3O3S/c1-11-4-6-13(7-5-11)15-17-14(21-18-15)8-9-16-12(2)10-22(3,19)20/h4-7,12,16H,8-10H2,1-3H3/t12-/m0/s1
InChIKeyXGBCGMXGROQLGP-LBPRGKRZSA-N
XLogP1.61
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylsulfonylpropan-2-amine
CID 125438808
N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]ethanesulfonamide
CID 110323882
N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 53278268
N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 106847387
2-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]propan-1-ol
CID 111469837
N-[(2S)-butan-2-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 41098778
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-pentan-2-ylpropanamide
CID 18092722
(2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid
CID 122100215
N-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18160853
N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]methanesulfonamide
CID 46262831
N-[2-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 107502081
5-[(dimethylsulfamoylamino)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 110322873

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylsulfonylpropan-2-amine?
The IUPAC name of (2S)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylsulfonylpropan-2-amine (CID 125438809) is (2S)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylsulfonylpropan-2-amine.
What is the SMILES notation for (2S)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylsulfonylpropan-2-amine?
The canonical SMILES for (2S)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylsulfonylpropan-2-amine is Cc1ccc(-c2noc(CCN[C@@H](C)CS(C)(=O)=O)n2)cc1.
What is the InChIKey of (2S)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylsulfonylpropan-2-amine?
The InChIKey is XGBCGMXGROQLGP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-11-4-6-13(7-5-11)15-17-14(21-18-15)8-9-16-12(2)10-22(3,19)20/h4-7,12,16H,8-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylsulfonylpropan-2-amine?
(2S)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylsulfonylpropan-2-amine has a molecular weight of 323.42 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylsulfonylpropan-2-amine is sourced from PubChem (CID 125438809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).