(2S)-2-amino-4-methylsulfanyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one

C13H23N5OS — CID 61164938

IUPAC(2S)-2-amino-4-methylsulfanyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCCC(c2nncn2C)C1
InChIInChI=1S/C13H23N5OS/c1-17-9-15-16-12(17)10-4-3-6-18(8-10)13(19)11(14)5-7-20-2/h9-11H,3-8,14H2,1-2H3/t10?,11-/m0/s1
InChIKeyHPXULINQUJQRNH-DTIOYNMSSA-N
MW297.43 g/mol
LogP0.60
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one

(2S)-2-amino-4-methylsulfanyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one (PubChem CID 61164938) has the molecular formula C13H23N5OS and a molecular weight of 297.43 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
PubChem CID61164938
Molecular FormulaC13H23N5OS
Molecular Weight297.43 g/mol
Exact Mass297.16
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCCC(c2nncn2C)C1
InChIInChI=1S/C13H23N5OS/c1-17-9-15-16-12(17)10-4-3-6-18(8-10)13(19)11(14)5-7-20-2/h9-11H,3-8,14H2,1-2H3/t10?,11-/m0/s1
InChIKeyHPXULINQUJQRNH-DTIOYNMSSA-N
XLogP0.60
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one (CID 61164938) is (2S)-2-amino-4-methylsulfanyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one is CSCC[C@H](N)C(=O)N1CCCC(c2nncn2C)C1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The InChIKey is HPXULINQUJQRNH-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H23N5OS/c1-17-9-15-16-12(17)10-4-3-6-18(8-10)13(19)11(14)5-7-20-2/h9-11H,3-8,14H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
(2S)-2-amino-4-methylsulfanyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one has a molecular weight of 297.43 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 61164938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).