1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine

C14H18FN3S — CID 84598635

IUPAC1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
SMILESCc1nnc(CNC(C)c2cc(C)c(F)c(C)c2)s1
InChIInChI=1S/C14H18FN3S/c1-8-5-12(6-9(2)14(8)15)10(3)16-7-13-18-17-11(4)19-13/h5-6,10,16H,7H2,1-4H3
InChIKeyNANPXDRTXQJEHE-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.45
Rot. Bonds4

About 1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine

1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine (PubChem CID 84598635) has the molecular formula C14H18FN3S and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
PubChem CID84598635
Molecular FormulaC14H18FN3S
Molecular Weight279.38 g/mol
Exact Mass279.12
IUPAC Name1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
SMILESCc1nnc(CNC(C)c2cc(C)c(F)c(C)c2)s1
InChIInChI=1S/C14H18FN3S/c1-8-5-12(6-9(2)14(8)15)10(3)16-7-13-18-17-11(4)19-13/h5-6,10,16H,7H2,1-4H3
InChIKeyNANPXDRTXQJEHE-UHFFFAOYSA-N
XLogP3.45
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 84598494
N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]cyclopentan-1-amine
CID 121584589
(1S)-N-[bis(2-methylphenyl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine
CID 124845179
(1R)-N-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-2,2-difluoro-1-phenylethanamine
CID 164630635
(2S)-N-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-(2-fluorophenyl)propan-2-amine
CID 164631854
2,6-diethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
CID 23462318
1-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 65705390
2-Pyrrolidin-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazole;hydrochloride
CID 139893781
2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 146466524
2-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
CID 146466842
2-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
CID 159479103
2-Butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
CID 170068718

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine?
The IUPAC name of 1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine (CID 84598635) is 1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine is Cc1nnc(CNC(C)c2cc(C)c(F)c(C)c2)s1.
What is the InChIKey of 1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine?
The InChIKey is NANPXDRTXQJEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3S/c1-8-5-12(6-9(2)14(8)15)10(3)16-7-13-18-17-11(4)19-13/h5-6,10,16H,7H2,1-4H3.
What are the key properties of 1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine?
1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine has a molecular weight of 279.38 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 84598635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).