2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol

C15H24N2O2S2 — CID 103346919

IUPAC2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
SMILESCC1SCC(c2noc(C3CCCCCC3O)n2)SC1C
InChIInChI=1S/C15H24N2O2S2/c1-9-10(2)21-13(8-20-9)14-16-15(19-17-14)11-6-4-3-5-7-12(11)18/h9-13,18H,3-8H2,1-2H3
InChIKeyQTCJWXXXMSGVJF-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.78
Rot. Bonds2

About 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol

2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol (PubChem CID 103346919) has the molecular formula C15H24N2O2S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol.

Molecular Properties

Compound Name2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
PubChem CID103346919
Molecular FormulaC15H24N2O2S2
Molecular Weight328.50 g/mol
Exact Mass328.13
IUPAC Name2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
SMILESCC1SCC(c2noc(C3CCCCCC3O)n2)SC1C
InChIInChI=1S/C15H24N2O2S2/c1-9-10(2)21-13(8-20-9)14-16-15(19-17-14)11-6-4-3-5-7-12(11)18/h9-13,18H,3-8H2,1-2H3
InChIKeyQTCJWXXXMSGVJF-UHFFFAOYSA-N
XLogP3.78
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol 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

2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 115389023
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 103346896
3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 103344345
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 103344483
(5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 103344512
3-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethenyl-1,2,4-oxadiazole
CID 103344280
N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 103344337
(R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103344419
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904556
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103344481
2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
CID 80621211
3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(2-piperidin-2-ylethyl)-1,2,4-oxadiazole
CID 103344468

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol?
The IUPAC name of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol (CID 103346919) is 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol.
What is the SMILES notation for 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol?
The canonical SMILES for 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol is CC1SCC(c2noc(C3CCCCCC3O)n2)SC1C.
What is the InChIKey of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol?
The InChIKey is QTCJWXXXMSGVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c1-9-10(2)21-13(8-20-9)14-16-15(19-17-14)11-6-4-3-5-7-12(11)18/h9-13,18H,3-8H2,1-2H3.
What are the key properties of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol?
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol has a molecular weight of 328.50 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol is sourced from PubChem (CID 103346919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).