N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

C15H20FN3O2S2 — CID 133484427

IUPACN-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)Cc1nsc(NC(C)c2ccc(S(C)(=O)=O)c(F)c2)n1
InChIInChI=1S/C15H20FN3O2S2/c1-9(2)7-14-18-15(22-19-14)17-10(3)11-5-6-13(12(16)8-11)23(4,20)21/h5-6,8-10H,7H2,1-4H3,(H,17,18,19)
InChIKeySVOOFWWDRZDBGF-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.45
Rot. Bonds6

About N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (PubChem CID 133484427) has the molecular formula C15H20FN3O2S2 and a molecular weight of 357.48 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
PubChem CID133484427
Molecular FormulaC15H20FN3O2S2
Molecular Weight357.48 g/mol
Exact Mass357.10
IUPAC NameN-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)Cc1nsc(NC(C)c2ccc(S(C)(=O)=O)c(F)c2)n1
InChIInChI=1S/C15H20FN3O2S2/c1-9(2)7-14-18-15(22-19-14)17-10(3)11-5-6-13(12(16)8-11)23(4,20)21/h5-6,8-10H,7H2,1-4H3,(H,17,18,19)
InChIKeySVOOFWWDRZDBGF-UHFFFAOYSA-N
XLogP3.45
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (CID 133484427) is N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is CC(C)Cc1nsc(NC(C)c2ccc(S(C)(=O)=O)c(F)c2)n1.
What is the InChIKey of N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is SVOOFWWDRZDBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2S2/c1-9(2)7-14-18-15(22-19-14)17-10(3)11-5-6-13(12(16)8-11)23(4,20)21/h5-6,8-10H,7H2,1-4H3,(H,17,18,19).
What are the key properties of N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 357.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133484427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).