2-methyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-5-one

C11H18N4O2S — CID 91839936

IUPAC2-methyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-5-one
SMILESCSCc1noc(CN2CCC(=O)NCC2C)n1
InChIInChI=1S/C11H18N4O2S/c1-8-5-12-10(16)3-4-15(8)6-11-13-9(7-18-2)14-17-11/h8H,3-7H2,1-2H3,(H,12,16)
InChIKeyDMXNMKQQXUXFGJ-UHFFFAOYSA-N
MW270.36 g/mol
LogP0.64
Rot. Bonds4

About 2-methyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-5-one

2-methyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-5-one (PubChem CID 91839936) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-methyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name2-methyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-5-one
PubChem CID91839936
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name2-methyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-5-one
SMILESCSCc1noc(CN2CCC(=O)NCC2C)n1
InChIInChI=1S/C11H18N4O2S/c1-8-5-12-10(16)3-4-15(8)6-11-13-9(7-18-2)14-17-11/h8H,3-7H2,1-2H3,(H,12,16)
InChIKeyDMXNMKQQXUXFGJ-UHFFFAOYSA-N
XLogP0.64
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 2-methyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-5-one (CID 91839936) is 2-methyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 2-methyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 2-methyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-5-one is CSCc1noc(CN2CCC(=O)NCC2C)n1.
What is the InChIKey of 2-methyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-5-one?
The InChIKey is DMXNMKQQXUXFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-8-5-12-10(16)3-4-15(8)6-11-13-9(7-18-2)14-17-11/h8H,3-7H2,1-2H3,(H,12,16).
What are the key properties of 2-methyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-5-one?
2-methyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-5-one has a molecular weight of 270.36 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 91839936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).