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

C16H28N4O2S — CID 128998626

IUPAC1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCCCC(=O)N1CCCC(N(C)Cc2noc(C)n2)CC1
InChIInChI=1S/C16H28N4O2S/c1-13-17-15(18-22-13)12-19(2)14-6-4-9-20(10-8-14)16(21)7-5-11-23-3/h14H,4-12H2,1-3H3
InChIKeyPRKHAJQGINNCJD-UHFFFAOYSA-N
MW340.49 g/mol
LogP2.33
Rot. Bonds7

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

1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 128998626) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID128998626
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCCCC(=O)N1CCCC(N(C)Cc2noc(C)n2)CC1
InChIInChI=1S/C16H28N4O2S/c1-13-17-15(18-22-13)12-19(2)14-6-4-9-20(10-8-14)16(21)7-5-11-23-3/h14H,4-12H2,1-3H3
InChIKeyPRKHAJQGINNCJD-UHFFFAOYSA-N
XLogP2.33
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.33
H-Bond Donors ≤ 50
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 1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of 1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one (CID 128998626) is 1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for 1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for 1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one is CSCCCC(=O)N1CCCC(N(C)Cc2noc(C)n2)CC1.
What is the InChIKey of 1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is PRKHAJQGINNCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-13-17-15(18-22-13)12-19(2)14-6-4-9-20(10-8-14)16(21)7-5-11-23-3/h14H,4-12H2,1-3H3.
What are the key properties of 1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one?
1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 340.49 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 128998626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).