(1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine

C12H19N5OS — CID 104894667

About (1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine

(1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine (PubChem CID 104894667) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is (1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine.

Molecular Properties

• Compound Name: (1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
• PubChem CID: 104894667
• Molecular Formula: C12H19N5OS
• Molecular Weight: 281.38 g/mol
• Exact Mass: 281.13
• IUPAC Name: (1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
• SMILES: CCC(C)SCc1noc([C@H](N)Cc2cnc[nH]2)n1
• InChI: InChI=1S/C12H19N5OS/c1-3-8(2)19-6-11-16-12(18-17-11)10(13)4-9-5-14-7-15-9/h5,7-8,10H,3-4,6,13H2,1-2H3,(H,14,15)/t8?,10-/m1/s1
• InChIKey: FFRPKRSFVRGPGD-LHIURRSHSA-N
• XLogP: 2.07
• TPSA: 93.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	281.38
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine?

The IUPAC name of (1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine (CID 104894667) is (1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine.

What is the SMILES notation for (1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine?

The canonical SMILES for (1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine is CCC(C)SCc1noc([C@H](N)Cc2cnc[nH]2)n1.

What is the InChIKey of (1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine?

The InChIKey is FFRPKRSFVRGPGD-LHIURRSHSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-3-8(2)19-6-11-16-12(18-17-11)10(13)4-9-5-14-7-15-9/h5,7-8,10H,3-4,6,13H2,1-2H3,(H,14,15)/t8?,10-/m1/s1.

What are the key properties of (1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine?

(1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine has a molecular weight of 281.38 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 104894667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).