N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-oxoazepan-1-yl)acetamide

C13H20N4O3S — CID 118773656

IUPACN-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-oxoazepan-1-yl)acetamide
SMILESCSCc1noc(CNC(=O)CN2CCCCCC2=O)n1
InChIInChI=1S/C13H20N4O3S/c1-21-9-10-15-12(20-16-10)7-14-11(18)8-17-6-4-2-3-5-13(17)19/h2-9H2,1H3,(H,14,18)
InChIKeyBJBZSICBSPUNLN-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.95
Rot. Bonds6

About N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-oxoazepan-1-yl)acetamide

N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-oxoazepan-1-yl)acetamide (PubChem CID 118773656) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-oxoazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-oxoazepan-1-yl)acetamide
PubChem CID118773656
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC NameN-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-oxoazepan-1-yl)acetamide
SMILESCSCc1noc(CNC(=O)CN2CCCCCC2=O)n1
InChIInChI=1S/C13H20N4O3S/c1-21-9-10-15-12(20-16-10)7-14-11(18)8-17-6-4-2-3-5-13(17)19/h2-9H2,1H3,(H,14,18)
InChIKeyBJBZSICBSPUNLN-UHFFFAOYSA-N
XLogP0.95
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 75462240
2-(azocan-1-yl)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 122556066
1-(cyclopentanecarbonyl)-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 72936545
(3S)-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxamide
CID 97188840
N-[(6-methyl-2-pyridinyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 86824300
(3R)-1-ethyl-3-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 97197849
N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetamide
CID 135118006
2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241925
N-(2-hydroxyethyl)-2-(2-oxoazepan-1-yl)acetamide
CID 43388932
2-[[2-(2-oxoazocan-1-yl)acetyl]amino]acetic acid
CID 119171385
4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid
CID 119165488
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(2-oxoazepan-1-yl)acetamide
CID 162630976

Frequently Asked Questions

What is the IUPAC name of N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-oxoazepan-1-yl)acetamide?
The IUPAC name of N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-oxoazepan-1-yl)acetamide (CID 118773656) is N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-oxoazepan-1-yl)acetamide.
What is the SMILES notation for N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-oxoazepan-1-yl)acetamide?
The canonical SMILES for N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-oxoazepan-1-yl)acetamide is CSCc1noc(CNC(=O)CN2CCCCCC2=O)n1.
What is the InChIKey of N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-oxoazepan-1-yl)acetamide?
The InChIKey is BJBZSICBSPUNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-21-9-10-15-12(20-16-10)7-14-11(18)8-17-6-4-2-3-5-13(17)19/h2-9H2,1H3,(H,14,18).
What are the key properties of N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-oxoazepan-1-yl)acetamide?
N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-oxoazepan-1-yl)acetamide has a molecular weight of 312.40 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-oxoazepan-1-yl)acetamide is sourced from PubChem (CID 118773656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).