2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine

C11H21N3OS — CID 65134879

IUPAC2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
SMILESCCCSCc1noc(CNC(C)(C)C)n1
InChIInChI=1S/C11H21N3OS/c1-5-6-16-8-9-13-10(15-14-9)7-12-11(2,3)4/h12H,5-8H2,1-4H3
InChIKeyXQDYWKREJWHVDJ-UHFFFAOYSA-N
MW243.38 g/mol
LogP2.60
Rot. Bonds6

About 2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine

2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine (PubChem CID 65134879) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
PubChem CID65134879
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
SMILESCCCSCc1noc(CNC(C)(C)C)n1
InChIInChI=1S/C11H21N3OS/c1-5-6-16-8-9-13-10(15-14-9)7-12-11(2,3)4/h12H,5-8H2,1-4H3
InChIKeyXQDYWKREJWHVDJ-UHFFFAOYSA-N
XLogP2.60
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65129866
3,3-dimethyl-5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 65284905
N-[[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 55243449
4,4-dimethyl-3-[2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]pentan-1-amine
CID 65130040
5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 65129672
2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
CID 59777410
3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525367
N-methyl-1-phenyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 65134246
2-methoxy-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103157726
N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65130461
N-[2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 65133677
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 79608814

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine (CID 65134879) is 2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine is CCCSCc1noc(CNC(C)(C)C)n1.
What is the InChIKey of 2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
The InChIKey is XQDYWKREJWHVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-5-6-16-8-9-13-10(15-14-9)7-12-11(2,3)4/h12H,5-8H2,1-4H3.
What are the key properties of 2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine has a molecular weight of 243.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 65134879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).