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

C15H21N3OS — CID 79206312

IUPAC3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCSc1ccc(-c2nnc(CCCNC(C)C)o2)cc1
InChIInChI=1S/C15H21N3OS/c1-11(2)16-10-4-5-14-17-18-15(19-14)12-6-8-13(20-3)9-7-12/h6-9,11,16H,4-5,10H2,1-3H3
InChIKeyYCTOUJWGESOQCS-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.39
Rot. Bonds7

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

3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine (PubChem CID 79206312) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
PubChem CID79206312
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCSc1ccc(-c2nnc(CCCNC(C)C)o2)cc1
InChIInChI=1S/C15H21N3OS/c1-11(2)16-10-4-5-14-17-18-15(19-14)12-6-8-13(20-3)9-7-12/h6-9,11,16H,4-5,10H2,1-3H3
InChIKeyYCTOUJWGESOQCS-UHFFFAOYSA-N
XLogP3.39
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.39
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-[[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 79205528
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-propan-2-ylpropan-1-amine
CID 62138740
4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 62136931
3-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 63211515
3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107993066
N-[2-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62164161
3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 114021771
3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62138573
N-propan-2-yl-3-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 114031386
3-[5-(2-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 81477223
3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62138908
3-[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 79084387

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine (CID 79206312) is 3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine is CSc1ccc(-c2nnc(CCCNC(C)C)o2)cc1.
What is the InChIKey of 3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The InChIKey is YCTOUJWGESOQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-11(2)16-10-4-5-14-17-18-15(19-14)12-6-8-13(20-3)9-7-12/h6-9,11,16H,4-5,10H2,1-3H3.
What are the key properties of 3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine has a molecular weight of 291.42 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 79206312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).