methyl 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentanoate

C14H23N3O2S — CID 63381297

IUPACmethyl 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentanoate
SMILESCCCNC(C)(CCCSc1cnccn1)C(=O)OC
InChIInChI=1S/C14H23N3O2S/c1-4-7-17-14(2,13(18)19-3)6-5-10-20-12-11-15-8-9-16-12/h8-9,11,17H,4-7,10H2,1-3H3
InChIKeySWAWPKIVQCBHAW-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.28
Rot. Bonds9

About methyl 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentanoate

methyl 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentanoate (PubChem CID 63381297) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is methyl 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentanoate
PubChem CID63381297
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Namemethyl 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentanoate
SMILESCCCNC(C)(CCCSc1cnccn1)C(=O)OC
InChIInChI=1S/C14H23N3O2S/c1-4-7-17-14(2,13(18)19-3)6-5-10-20-12-11-15-8-9-16-12/h8-9,11,17H,4-7,10H2,1-3H3
InChIKeySWAWPKIVQCBHAW-UHFFFAOYSA-N
XLogP2.28
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentanoate?
The IUPAC name of methyl 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentanoate (CID 63381297) is methyl 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentanoate.
What is the SMILES notation for methyl 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentanoate?
The canonical SMILES for methyl 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentanoate is CCCNC(C)(CCCSc1cnccn1)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentanoate?
The InChIKey is SWAWPKIVQCBHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-4-7-17-14(2,13(18)19-3)6-5-10-20-12-11-15-8-9-16-12/h8-9,11,17H,4-7,10H2,1-3H3.
What are the key properties of methyl 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentanoate?
methyl 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentanoate has a molecular weight of 297.42 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentanoate is sourced from PubChem (CID 63381297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).