(3R)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]thian-3-amine

C13H21N3O2S — CID 129330101

IUPAC(3R)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]thian-3-amine
SMILESCc1noc([C@@H]2CC[C@H](CN[C@@H]3CCCSC3)O2)n1
InChIInChI=1S/C13H21N3O2S/c1-9-15-13(18-16-9)12-5-4-11(17-12)7-14-10-3-2-6-19-8-10/h10-12,14H,2-8H2,1H3/t10-,11-,12+/m1/s1
InChIKeyHKUJCSIAOMEAPP-UTUOFQBUSA-N
MW283.40 g/mol
LogP2.08
Rot. Bonds4

About (3R)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]thian-3-amine

(3R)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]thian-3-amine (PubChem CID 129330101) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is (3R)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]thian-3-amine.

Molecular Properties

Compound Name(3R)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]thian-3-amine
PubChem CID129330101
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name(3R)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]thian-3-amine
SMILESCc1noc([C@@H]2CC[C@H](CN[C@@H]3CCCSC3)O2)n1
InChIInChI=1S/C13H21N3O2S/c1-9-15-13(18-16-9)12-5-4-11(17-12)7-14-10-3-2-6-19-8-10/h10-12,14H,2-8H2,1H3/t10-,11-,12+/m1/s1
InChIKeyHKUJCSIAOMEAPP-UTUOFQBUSA-N
XLogP2.08
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]thian-3-amine?
The IUPAC name of (3R)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]thian-3-amine (CID 129330101) is (3R)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]thian-3-amine.
What is the SMILES notation for (3R)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]thian-3-amine?
The canonical SMILES for (3R)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]thian-3-amine is Cc1noc([C@@H]2CC[C@H](CN[C@@H]3CCCSC3)O2)n1.
What is the InChIKey of (3R)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]thian-3-amine?
The InChIKey is HKUJCSIAOMEAPP-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-9-15-13(18-16-9)12-5-4-11(17-12)7-14-10-3-2-6-19-8-10/h10-12,14H,2-8H2,1H3/t10-,11-,12+/m1/s1.
What are the key properties of (3R)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]thian-3-amine?
(3R)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]thian-3-amine has a molecular weight of 283.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]thian-3-amine is sourced from PubChem (CID 129330101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).