N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine

C12H11F3N4O2S — CID 167765768

IUPACN-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)Cc1nnc(NCc2ccc3c(n2)OCCO3)s1
InChIInChI=1S/C12H11F3N4O2S/c13-12(14,15)5-9-18-19-11(22-9)16-6-7-1-2-8-10(17-7)21-4-3-20-8/h1-2H,3-6H2,(H,16,19)
InChIKeyQHZONMFQVYEPPN-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.42
Rot. Bonds4

About N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine

N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 167765768) has the molecular formula C12H11F3N4O2S and a molecular weight of 332.31 g/mol. Its IUPAC name is N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
PubChem CID167765768
Molecular FormulaC12H11F3N4O2S
Molecular Weight332.31 g/mol
Exact Mass332.06
IUPAC NameN-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)Cc1nnc(NCc2ccc3c(n2)OCCO3)s1
InChIInChI=1S/C12H11F3N4O2S/c13-12(14,15)5-9-18-19-11(22-9)16-6-7-1-2-8-10(17-7)21-4-3-20-8/h1-2H,3-6H2,(H,16,19)
InChIKeyQHZONMFQVYEPPN-UHFFFAOYSA-N
XLogP2.42
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine (CID 167765768) is N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)Cc1nnc(NCc2ccc3c(n2)OCCO3)s1.
What is the InChIKey of N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is QHZONMFQVYEPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2S/c13-12(14,15)5-9-18-19-11(22-9)16-6-7-1-2-8-10(17-7)21-4-3-20-8/h1-2H,3-6H2,(H,16,19).
What are the key properties of N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 332.31 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 167765768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).