3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine

C15H27N3OS — CID 80636580

IUPAC3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCCNC(Cc1nc(C2CCCCS2)no1)C(C)C
InChIInChI=1S/C15H27N3OS/c1-4-8-16-12(11(2)3)10-14-17-15(18-19-14)13-7-5-6-9-20-13/h11-13,16H,4-10H2,1-3H3
InChIKeyHBXFLNLHHPNOGJ-UHFFFAOYSA-N
MW297.47 g/mol
LogP3.59
Rot. Bonds7

About 3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine

3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 80636580) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is 3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID80636580
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC Name3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCCNC(Cc1nc(C2CCCCS2)no1)C(C)C
InChIInChI=1S/C15H27N3OS/c1-4-8-16-12(11(2)3)10-14-17-15(18-19-14)13-7-5-6-9-20-13/h11-13,16H,4-10H2,1-3H3
InChIKeyHBXFLNLHHPNOGJ-UHFFFAOYSA-N
XLogP3.59
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-methyl-N-propylbutan-2-amine
CID 63347774
N-[2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 80620623
1-cyclopropyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 80637282
N-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 80637572
N,3,3-trimethyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 80636575
3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propylbutan-2-amine
CID 63347670
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 79966094
3-methyl-N-propyl-1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 116809104
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine
CID 79966580
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 80619997
[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 80620872

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 80636580) is 3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CCCNC(Cc1nc(C2CCCCS2)no1)C(C)C.
What is the InChIKey of 3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is HBXFLNLHHPNOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-4-8-16-12(11(2)3)10-14-17-15(18-19-14)13-7-5-6-9-20-13/h11-13,16H,4-10H2,1-3H3.
What are the key properties of 3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 297.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 80636580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).