(1S)-2-[[(S)-amino-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine

C9H14N6O2S2 — CID 44518989

IUPAC(1S)-2-[[(S)-amino-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc([C@H](N)CSS[C@H](N)c2nc(C)no2)n1
InChIInChI=1S/C9H14N6O2S2/c1-4-12-8(16-14-4)6(10)3-18-19-7(11)9-13-5(2)15-17-9/h6-7H,3,10-11H2,1-2H3/t6-,7+/m1/s1
InChIKeyHKVJGSVCFRRFEE-RQJHMYQMSA-N
MW302.39 g/mol
LogP1.11
Rot. Bonds6

About (1S)-2-[[(S)-amino-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine

(1S)-2-[[(S)-amino-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 44518989) has the molecular formula C9H14N6O2S2 and a molecular weight of 302.39 g/mol. Its IUPAC name is (1S)-2-[[(S)-amino-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound Name(1S)-2-[[(S)-amino-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID44518989
Molecular FormulaC9H14N6O2S2
Molecular Weight302.39 g/mol
Exact Mass302.06
IUPAC Name(1S)-2-[[(S)-amino-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc([C@H](N)CSS[C@H](N)c2nc(C)no2)n1
InChIInChI=1S/C9H14N6O2S2/c1-4-12-8(16-14-4)6(10)3-18-19-7(11)9-13-5(2)15-17-9/h6-7H,3,10-11H2,1-2H3/t6-,7+/m1/s1
InChIKeyHKVJGSVCFRRFEE-RQJHMYQMSA-N
XLogP1.11
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[(S)-amino-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of (1S)-2-[[(S)-amino-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (CID 44518989) is (1S)-2-[[(S)-amino-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for (1S)-2-[[(S)-amino-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for (1S)-2-[[(S)-amino-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is Cc1noc([C@H](N)CSS[C@H](N)c2nc(C)no2)n1.
What is the InChIKey of (1S)-2-[[(S)-amino-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is HKVJGSVCFRRFEE-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14N6O2S2/c1-4-12-8(16-14-4)6(10)3-18-19-7(11)9-13-5(2)15-17-9/h6-7H,3,10-11H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of (1S)-2-[[(S)-amino-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
(1S)-2-[[(S)-amino-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 302.39 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[(S)-amino-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 44518989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).