1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine

C12H21N3O2S — CID 79970418

IUPAC1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
SMILESCCCNC(C)Cc1nc(C2CSCCO2)no1
InChIInChI=1S/C12H21N3O2S/c1-3-4-13-9(2)7-11-14-12(15-17-11)10-8-18-6-5-16-10/h9-10,13H,3-8H2,1-2H3
InChIKeyHHDSNBGIENKHPW-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.80
Rot. Bonds6

About 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine

1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine (PubChem CID 79970418) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
PubChem CID79970418
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
SMILESCCCNC(C)Cc1nc(C2CSCCO2)no1
InChIInChI=1S/C12H21N3O2S/c1-3-4-13-9(2)7-11-14-12(15-17-11)10-8-18-6-5-16-10/h9-10,13H,3-8H2,1-2H3
InChIKeyHHDSNBGIENKHPW-UHFFFAOYSA-N
XLogP1.80
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-N-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 79968588
3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525888
1-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 65401399
1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 79970410
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine
CID 79965995
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 79966386
N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 79963502
N-ethyl-4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 79970419
3,3-dimethyl-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 65328682
2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 79966199
(1R)-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565460
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79966285

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine?
The IUPAC name of 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine (CID 79970418) is 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine.
What is the SMILES notation for 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine?
The canonical SMILES for 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine is CCCNC(C)Cc1nc(C2CSCCO2)no1.
What is the InChIKey of 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine?
The InChIKey is HHDSNBGIENKHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-3-4-13-9(2)7-11-14-12(15-17-11)10-8-18-6-5-16-10/h9-10,13H,3-8H2,1-2H3.
What are the key properties of 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine?
1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine has a molecular weight of 271.39 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine is sourced from PubChem (CID 79970418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).