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

C18H17F2N3S — CID 99786909

IUPAC(1S)-N-[(4-fluorophenyl)methyl]-1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
SMILESC[C@@H](c1nnc(-c2ccccc2F)s1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C18H17F2N3S/c1-12(23(2)11-13-7-9-14(19)10-8-13)17-21-22-18(24-17)15-5-3-4-6-16(15)20/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyLIWNQOBLTWPNOS-LBPRGKRZSA-N
MW345.42 g/mol
LogP4.68
Rot. Bonds5

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

(1S)-N-[(4-fluorophenyl)methyl]-1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine (PubChem CID 99786909) has the molecular formula C18H17F2N3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (1S)-N-[(4-fluorophenyl)methyl]-1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-fluorophenyl)methyl]-1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
PubChem CID99786909
Molecular FormulaC18H17F2N3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(1S)-N-[(4-fluorophenyl)methyl]-1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
SMILESC[C@@H](c1nnc(-c2ccccc2F)s1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C18H17F2N3S/c1-12(23(2)11-13-7-9-14(19)10-8-13)17-21-22-18(24-17)15-5-3-4-6-16(15)20/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyLIWNQOBLTWPNOS-LBPRGKRZSA-N
XLogP4.68
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-fluorophenyl)methyl]-1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The IUPAC name of (1S)-N-[(4-fluorophenyl)methyl]-1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine (CID 99786909) is (1S)-N-[(4-fluorophenyl)methyl]-1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for (1S)-N-[(4-fluorophenyl)methyl]-1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for (1S)-N-[(4-fluorophenyl)methyl]-1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine is C[C@@H](c1nnc(-c2ccccc2F)s1)N(C)Cc1ccc(F)cc1.
What is the InChIKey of (1S)-N-[(4-fluorophenyl)methyl]-1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The InChIKey is LIWNQOBLTWPNOS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17F2N3S/c1-12(23(2)11-13-7-9-14(19)10-8-13)17-21-22-18(24-17)15-5-3-4-6-16(15)20/h3-10,12H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(4-fluorophenyl)methyl]-1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
(1S)-N-[(4-fluorophenyl)methyl]-1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine has a molecular weight of 345.42 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-fluorophenyl)methyl]-1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 99786909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).