N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine

C12H14FN3OS — CID 63808250

IUPACN-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)ccc1Sc1nnc(C)o1
InChIInChI=1S/C12H14FN3OS/c1-3-14-7-9-6-10(13)4-5-11(9)18-12-16-15-8(2)17-12/h4-6,14H,3,7H2,1-2H3
InChIKeyQXVAPZVDGMOIRC-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.78
Rot. Bonds5

About N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine

N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine (PubChem CID 63808250) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
PubChem CID63808250
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC NameN-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)ccc1Sc1nnc(C)o1
InChIInChI=1S/C12H14FN3OS/c1-3-14-7-9-6-10(13)4-5-11(9)18-12-16-15-8(2)17-12/h4-6,14H,3,7H2,1-2H3
InChIKeyQXVAPZVDGMOIRC-UHFFFAOYSA-N
XLogP2.78
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 63807726
N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63809489
N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63807872
N-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine
CID 106926785
N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine
CID 63806400
N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 63049129
N-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine
CID 63808332
N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43163700
N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 63808752
N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 63808217
3-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63809151
N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]ethanamine
CID 63814545

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine (CID 63808250) is N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine is CCNCc1cc(F)ccc1Sc1nnc(C)o1.
What is the InChIKey of N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine?
The InChIKey is QXVAPZVDGMOIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-3-14-7-9-6-10(13)4-5-11(9)18-12-16-15-8(2)17-12/h4-6,14H,3,7H2,1-2H3.
What are the key properties of N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine?
N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine has a molecular weight of 267.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 63808250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).