4-[2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline

C15H19N3O2S — CID 80549567

IUPAC4-[2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCC(C)(c1ccc(N)cc1)c1nc(C2CSCCO2)no1
InChIInChI=1S/C15H19N3O2S/c1-15(2,10-3-5-11(16)6-4-10)14-17-13(18-20-14)12-9-21-8-7-19-12/h3-6,12H,7-9,16H2,1-2H3
InChIKeyUDSCDAUHACEUIM-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.78
Rot. Bonds3

About 4-[2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline

4-[2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (PubChem CID 80549567) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.

Molecular Properties

Compound Name4-[2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
PubChem CID80549567
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name4-[2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCC(C)(c1ccc(N)cc1)c1nc(C2CSCCO2)no1
InChIInChI=1S/C15H19N3O2S/c1-15(2,10-3-5-11(16)6-4-10)14-17-13(18-20-14)12-9-21-8-7-19-12/h3-6,12H,7-9,16H2,1-2H3
InChIKeyUDSCDAUHACEUIM-UHFFFAOYSA-N
XLogP2.78
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79962578
3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine
CID 79962782
4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 80549479
ethyl 2-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79966783
4-methyl-N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 79963698
2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 79963501
4-methyl-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 79963003
1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 79962698
(1R)-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565460
2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 79966199
4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200505
1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 79968585

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The IUPAC name of 4-[2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (CID 80549567) is 4-[2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.
What is the SMILES notation for 4-[2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The canonical SMILES for 4-[2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is CC(C)(c1ccc(N)cc1)c1nc(C2CSCCO2)no1.
What is the InChIKey of 4-[2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The InChIKey is UDSCDAUHACEUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-15(2,10-3-5-11(16)6-4-10)14-17-13(18-20-14)12-9-21-8-7-19-12/h3-6,12H,7-9,16H2,1-2H3.
What are the key properties of 4-[2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
4-[2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline has a molecular weight of 305.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is sourced from PubChem (CID 80549567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).