(2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane

C11H19N3O2S — CID 124757493

IUPAC(2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane
SMILESCSCc1noc(CN2CCCO[C@@H](C)C2)n1
InChIInChI=1S/C11H19N3O2S/c1-9-6-14(4-3-5-15-9)7-11-12-10(8-17-2)13-16-11/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyWLSVXKLEPIDAAQ-VIFPVBQESA-N
MW257.36 g/mol
LogP1.54
Rot. Bonds4

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

(2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane (PubChem CID 124757493) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is (2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane.

Molecular Properties

Compound Name(2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane
PubChem CID124757493
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name(2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane
SMILESCSCc1noc(CN2CCCO[C@@H](C)C2)n1
InChIInChI=1S/C11H19N3O2S/c1-9-6-14(4-3-5-15-9)7-11-12-10(8-17-2)13-16-11/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyWLSVXKLEPIDAAQ-VIFPVBQESA-N
XLogP1.54
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 62691902
1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone
CID 95728184
5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 91833402
(5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95708927
(5S)-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one
CID 97141504
4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylmorpholine
CID 17452098
(2R)-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylmorpholine
CID 33026890
3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 124755478
(5R)-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
CID 97149425
2-propan-2-yl-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-oxazepane
CID 128514790
7-(2-hydroxyethyl)-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 86285913
(2R)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylmorpholine
CID 33026906

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane?
The IUPAC name of (2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane (CID 124757493) is (2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane.
What is the SMILES notation for (2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane?
The canonical SMILES for (2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane is CSCc1noc(CN2CCCO[C@@H](C)C2)n1.
What is the InChIKey of (2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane?
The InChIKey is WLSVXKLEPIDAAQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-9-6-14(4-3-5-15-9)7-11-12-10(8-17-2)13-16-11/h9H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane?
(2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane has a molecular weight of 257.36 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane is sourced from PubChem (CID 124757493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).