(1S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethanamine

C14H18FN3OS — CID 97196748

IUPAC(1S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethanamine
SMILESCCOc1nnc(CN(C)[C@@H](C)c2ccc(F)cc2)s1
InChIInChI=1S/C14H18FN3OS/c1-4-19-14-17-16-13(20-14)9-18(3)10(2)11-5-7-12(15)8-6-11/h5-8,10H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyPRYHKHCKYQOKJL-JTQLQIEISA-N
MW295.38 g/mol
LogP3.27
Rot. Bonds6

About (1S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethanamine

(1S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethanamine (PubChem CID 97196748) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is (1S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethanamine
PubChem CID97196748
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name(1S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethanamine
SMILESCCOc1nnc(CN(C)[C@@H](C)c2ccc(F)cc2)s1
InChIInChI=1S/C14H18FN3OS/c1-4-19-14-17-16-13(20-14)9-18(3)10(2)11-5-7-12(15)8-6-11/h5-8,10H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyPRYHKHCKYQOKJL-JTQLQIEISA-N
XLogP3.27
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethanamine?
The IUPAC name of (1S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethanamine (CID 97196748) is (1S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for (1S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethanamine?
The canonical SMILES for (1S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethanamine is CCOc1nnc(CN(C)[C@@H](C)c2ccc(F)cc2)s1.
What is the InChIKey of (1S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethanamine?
The InChIKey is PRYHKHCKYQOKJL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-4-19-14-17-16-13(20-14)9-18(3)10(2)11-5-7-12(15)8-6-11/h5-8,10H,4,9H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethanamine?
(1S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethanamine has a molecular weight of 295.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 97196748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).