5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

C15H19N3O2S2 — CID 136562035

IUPAC5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(C(C)N2CSCCSC2)n1
InChIInChI=1S/C15H19N3O2S2/c1-11(18-9-21-7-8-22-10-18)15-16-14(17-20-15)12-5-3-4-6-13(12)19-2/h3-6,11H,7-10H2,1-2H3
InChIKeyYEZPODNVOFWGHY-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.50
Rot. Bonds4

About 5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 136562035) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID136562035
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(C(C)N2CSCCSC2)n1
InChIInChI=1S/C15H19N3O2S2/c1-11(18-9-21-7-8-22-10-18)15-16-14(17-20-15)12-5-3-4-6-13(12)19-2/h3-6,11H,7-10H2,1-2H3
InChIKeyYEZPODNVOFWGHY-UHFFFAOYSA-N
XLogP3.50
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 124829552
1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 56810229
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63346270
4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685789
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hydrazine
CID 62594321
N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexanecarboxamide
CID 7449613
(1S)-N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohex-2-en-1-amine
CID 124888888
1-cyclopropyl-3-[(1R)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylurea
CID 96566034
(2S)-2-amino-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 119817224
3-(2-methoxyphenyl)-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527966
5-[(1R)-1-(4-methoxypiperidin-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
CID 94513017
N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pentanamide
CID 17101380

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (CID 136562035) is 5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is COc1ccccc1-c1noc(C(C)N2CSCCSC2)n1.
What is the InChIKey of 5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is YEZPODNVOFWGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-11(18-9-21-7-8-22-10-18)15-16-14(17-20-15)12-5-3-4-6-13(12)19-2/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 337.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 136562035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).