N-[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-7-(trifluoromethoxy)quinolin-4-amine

C16H14F3N5OS — CID 166312976

IUPACN-[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-7-(trifluoromethoxy)quinolin-4-amine
SMILESFC(F)(F)Oc1ccc2c(NCc3nnc(C4CNC4)s3)ccnc2c1
InChIInChI=1S/C16H14F3N5OS/c17-16(18,19)25-10-1-2-11-12(3-4-21-13(11)5-10)22-8-14-23-24-15(26-14)9-6-20-7-9/h1-5,9,20H,6-8H2,(H,21,22)
InChIKeyWACPUNFABQUPQF-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.28
Rot. Bonds5

About N-[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-7-(trifluoromethoxy)quinolin-4-amine

N-[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-7-(trifluoromethoxy)quinolin-4-amine (PubChem CID 166312976) has the molecular formula C16H14F3N5OS and a molecular weight of 381.38 g/mol. Its IUPAC name is N-[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-7-(trifluoromethoxy)quinolin-4-amine.

Molecular Properties

Compound NameN-[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-7-(trifluoromethoxy)quinolin-4-amine
PubChem CID166312976
Molecular FormulaC16H14F3N5OS
Molecular Weight381.38 g/mol
Exact Mass381.09
IUPAC NameN-[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-7-(trifluoromethoxy)quinolin-4-amine
SMILESFC(F)(F)Oc1ccc2c(NCc3nnc(C4CNC4)s3)ccnc2c1
InChIInChI=1S/C16H14F3N5OS/c17-16(18,19)25-10-1-2-11-12(3-4-21-13(11)5-10)22-8-14-23-24-15(26-14)9-6-20-7-9/h1-5,9,20H,6-8H2,(H,21,22)
InChIKeyWACPUNFABQUPQF-UHFFFAOYSA-N
XLogP3.28
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-7-(trifluoromethoxy)quinolin-4-amine?
The IUPAC name of N-[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-7-(trifluoromethoxy)quinolin-4-amine (CID 166312976) is N-[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-7-(trifluoromethoxy)quinolin-4-amine.
What is the SMILES notation for N-[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-7-(trifluoromethoxy)quinolin-4-amine?
The canonical SMILES for N-[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-7-(trifluoromethoxy)quinolin-4-amine is FC(F)(F)Oc1ccc2c(NCc3nnc(C4CNC4)s3)ccnc2c1.
What is the InChIKey of N-[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-7-(trifluoromethoxy)quinolin-4-amine?
The InChIKey is WACPUNFABQUPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5OS/c17-16(18,19)25-10-1-2-11-12(3-4-21-13(11)5-10)22-8-14-23-24-15(26-14)9-6-20-7-9/h1-5,9,20H,6-8H2,(H,21,22).
What are the key properties of N-[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-7-(trifluoromethoxy)quinolin-4-amine?
N-[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-7-(trifluoromethoxy)quinolin-4-amine has a molecular weight of 381.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-7-(trifluoromethoxy)quinolin-4-amine is sourced from PubChem (CID 166312976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).