N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine

C13H15F2N3O2S — CID 133318728

IUPACN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCCOc1cc(CNc2nc(C)ns2)ccc1OC(F)F
InChIInChI=1S/C13H15F2N3O2S/c1-3-19-11-6-9(4-5-10(11)20-12(14)15)7-16-13-17-8(2)18-21-13/h4-6,12H,3,7H2,1-2H3,(H,16,17,18)
InChIKeyJCPNSJHUIIUQFF-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.46
Rot. Bonds7

About N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine

N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine (PubChem CID 133318728) has the molecular formula C13H15F2N3O2S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine
PubChem CID133318728
Molecular FormulaC13H15F2N3O2S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCCOc1cc(CNc2nc(C)ns2)ccc1OC(F)F
InChIInChI=1S/C13H15F2N3O2S/c1-3-19-11-6-9(4-5-10(11)20-12(14)15)7-16-13-17-8(2)18-21-13/h4-6,12H,3,7H2,1-2H3,(H,16,17,18)
InChIKeyJCPNSJHUIIUQFF-UHFFFAOYSA-N
XLogP3.46
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine (CID 133318728) is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine is CCOc1cc(CNc2nc(C)ns2)ccc1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine?
The InChIKey is JCPNSJHUIIUQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2S/c1-3-19-11-6-9(4-5-10(11)20-12(14)15)7-16-13-17-8(2)18-21-13/h4-6,12H,3,7H2,1-2H3,(H,16,17,18).
What are the key properties of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine?
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine has a molecular weight of 315.35 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133318728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).