3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one

C16H16ClF3N2OS — CID 135368859

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one
SMILESO=c1snc(Cc2c(F)cccc2Cl)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C16H16ClF3N2OS/c17-12-2-1-3-13(18)11(12)8-14-21-24-15(23)22(14)9-10-4-6-16(19,20)7-5-10/h1-3,10H,4-9H2
InChIKeyDEIJAHIKUBFYAG-UHFFFAOYSA-N
MW376.83 g/mol
LogP4.51
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one

3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one (PubChem CID 135368859) has the molecular formula C16H16ClF3N2OS and a molecular weight of 376.83 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one
PubChem CID135368859
Molecular FormulaC16H16ClF3N2OS
Molecular Weight376.83 g/mol
Exact Mass376.06
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one
SMILESO=c1snc(Cc2c(F)cccc2Cl)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C16H16ClF3N2OS/c17-12-2-1-3-13(18)11(12)8-14-21-24-15(23)22(14)9-10-4-6-16(19,20)7-5-10/h1-3,10H,4-9H2
InChIKeyDEIJAHIKUBFYAG-UHFFFAOYSA-N
XLogP4.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.83
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one (CID 135368859) is 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one is O=c1snc(Cc2c(F)cccc2Cl)n1CC1CCC(F)(F)CC1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one?
The InChIKey is DEIJAHIKUBFYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2OS/c17-12-2-1-3-13(18)11(12)8-14-21-24-15(23)22(14)9-10-4-6-16(19,20)7-5-10/h1-3,10H,4-9H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one?
3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one has a molecular weight of 376.83 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 135368859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).