(2S)-1-[(4R)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-methylsulfanylbutan-1-one

C17H30N4O2S — CID 129337516

IUPAC(2S)-1-[(4R)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-methylsulfanylbutan-1-one
SMILESCC[C@H](SC)C(=O)N1CCC[C@@H](N(CC)Cc2noc(C)n2)CC1
InChIInChI=1S/C17H30N4O2S/c1-5-15(24-4)17(22)21-10-7-8-14(9-11-21)20(6-2)12-16-18-13(3)23-19-16/h14-15H,5-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyLTKDMAZGUMRUIG-CABCVRRESA-N
MW354.52 g/mol
LogP2.72
Rot. Bonds7

About (2S)-1-[(4R)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-methylsulfanylbutan-1-one

(2S)-1-[(4R)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-methylsulfanylbutan-1-one (PubChem CID 129337516) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is (2S)-1-[(4R)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(4R)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-methylsulfanylbutan-1-one
PubChem CID129337516
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name(2S)-1-[(4R)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-methylsulfanylbutan-1-one
SMILESCC[C@H](SC)C(=O)N1CCC[C@@H](N(CC)Cc2noc(C)n2)CC1
InChIInChI=1S/C17H30N4O2S/c1-5-15(24-4)17(22)21-10-7-8-14(9-11-21)20(6-2)12-16-18-13(3)23-19-16/h14-15H,5-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyLTKDMAZGUMRUIG-CABCVRRESA-N
XLogP2.72
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-1-[(4R)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-methylsulfanylbutan-1-one (CID 129337516) is (2S)-1-[(4R)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-1-[(4R)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-1-[(4R)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-methylsulfanylbutan-1-one is CC[C@H](SC)C(=O)N1CCC[C@@H](N(CC)Cc2noc(C)n2)CC1.
What is the InChIKey of (2S)-1-[(4R)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-methylsulfanylbutan-1-one?
The InChIKey is LTKDMAZGUMRUIG-CABCVRRESA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-5-15(24-4)17(22)21-10-7-8-14(9-11-21)20(6-2)12-16-18-13(3)23-19-16/h14-15H,5-12H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of (2S)-1-[(4R)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-methylsulfanylbutan-1-one?
(2S)-1-[(4R)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-methylsulfanylbutan-1-one has a molecular weight of 354.52 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-methylsulfanylbutan-1-one is sourced from PubChem (CID 129337516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).