3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

C11H19N3OS — CID 115081659

IUPAC3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESNCCCc1nc(CC2CCCSC2)no1
InChIInChI=1S/C11H19N3OS/c12-5-1-4-11-13-10(14-15-11)7-9-3-2-6-16-8-9/h9H,1-8,12H2
InChIKeyOMYIZMKSZTUGII-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.65
Rot. Bonds5

About 3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 115081659) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID115081659
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESNCCCc1nc(CC2CCCSC2)no1
InChIInChI=1S/C11H19N3OS/c12-5-1-4-11-13-10(14-15-11)7-9-3-2-6-16-8-9/h9H,1-8,12H2
InChIKeyOMYIZMKSZTUGII-UHFFFAOYSA-N
XLogP1.65
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 115081587
2-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 115078512
[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 115078484
N-methyl-3-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115078631
3-[3-(piperidin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 115081647
3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine
CID 115091179
3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole
CID 115078468
2-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]ethanamine
CID 115091155
N-methyl-3-[5-(thiolan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115077404
2-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61336068
3-[3-[(1-propan-2-ylpiperidin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 115081652
2-[3-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081479

Frequently Asked Questions

What is the IUPAC name of 3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of 3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 115081659) is 3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for 3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for 3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is NCCCc1nc(CC2CCCSC2)no1.
What is the InChIKey of 3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is OMYIZMKSZTUGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c12-5-1-4-11-13-10(14-15-11)7-9-3-2-6-16-8-9/h9H,1-8,12H2.
What are the key properties of 3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 241.36 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 115081659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).