4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine

C13H23N3OS2 — CID 79966386

IUPAC4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
SMILESCCCNC(C)CCc1nc(C2CSCCS2)no1
InChIInChI=1S/C13H23N3OS2/c1-3-6-14-10(2)4-5-12-15-13(16-17-12)11-9-18-7-8-19-11/h10-11,14H,3-9H2,1-2H3
InChIKeyQTCRHIKNJXVGMP-UHFFFAOYSA-N
MW301.48 g/mol
LogP2.91
Rot. Bonds7

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

4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine (PubChem CID 79966386) has the molecular formula C13H23N3OS2 and a molecular weight of 301.48 g/mol. Its IUPAC name is 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine.

Molecular Properties

Compound Name4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
PubChem CID79966386
Molecular FormulaC13H23N3OS2
Molecular Weight301.48 g/mol
Exact Mass301.13
IUPAC Name4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
SMILESCCCNC(C)CCc1nc(C2CSCCS2)no1
InChIInChI=1S/C13H23N3OS2/c1-3-6-14-10(2)4-5-12-15-13(16-17-12)11-9-18-7-8-19-11/h10-11,14H,3-9H2,1-2H3
InChIKeyQTCRHIKNJXVGMP-UHFFFAOYSA-N
XLogP2.91
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine
CID 79965995
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine
CID 79966580
3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine
CID 79970758
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79966285
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79966384
2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073059
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 79966094
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 79965608
N-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115389060
4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 65333945
6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 79973347
4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 63348218

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The IUPAC name of 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine (CID 79966386) is 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine.
What is the SMILES notation for 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The canonical SMILES for 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine is CCCNC(C)CCc1nc(C2CSCCS2)no1.
What is the InChIKey of 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The InChIKey is QTCRHIKNJXVGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS2/c1-3-6-14-10(2)4-5-12-15-13(16-17-12)11-9-18-7-8-19-11/h10-11,14H,3-9H2,1-2H3.
What are the key properties of 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine has a molecular weight of 301.48 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine is sourced from PubChem (CID 79966386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).