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

C13H16FN3OS — CID 84598481

IUPAC1-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
SMILESCOc1ccc(C(C)NCc2nnc(C)s2)cc1F
InChIInChI=1S/C13H16FN3OS/c1-8(15-7-13-17-16-9(2)19-13)10-4-5-12(18-3)11(14)6-10/h4-6,8,15H,7H2,1-3H3
InChIKeyYBITVMJMTPKTRL-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.85
Rot. Bonds5

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

1-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine (PubChem CID 84598481) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
PubChem CID84598481
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
SMILESCOc1ccc(C(C)NCc2nnc(C)s2)cc1F
InChIInChI=1S/C13H16FN3OS/c1-8(15-7-13-17-16-9(2)19-13)10-4-5-12(18-3)11(14)6-10/h4-6,8,15H,7H2,1-3H3
InChIKeyYBITVMJMTPKTRL-UHFFFAOYSA-N
XLogP2.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine (CID 84598481) is 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine is COc1ccc(C(C)NCc2nnc(C)s2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine?
The InChIKey is YBITVMJMTPKTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-8(15-7-13-17-16-9(2)19-13)10-4-5-12(18-3)11(14)6-10/h4-6,8,15H,7H2,1-3H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine?
1-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine has a molecular weight of 281.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 84598481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).