N-benzyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C19H15FN4S3 — CID 9327612

IUPACN-benzyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(-c2nc(CSc3nnc(NCc4ccccc4)s3)cs2)cc1
InChIInChI=1S/C19H15FN4S3/c20-15-8-6-14(7-9-15)17-22-16(11-25-17)12-26-19-24-23-18(27-19)21-10-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,21,23)
InChIKeyLISJALWKLGBCKZ-UHFFFAOYSA-N
MW414.56 g/mol
LogP5.71
Rot. Bonds7

About N-benzyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-benzyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 9327612) has the molecular formula C19H15FN4S3 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-benzyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID9327612
Molecular FormulaC19H15FN4S3
Molecular Weight414.56 g/mol
Exact Mass414.04
IUPAC NameN-benzyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(-c2nc(CSc3nnc(NCc4ccccc4)s3)cs2)cc1
InChIInChI=1S/C19H15FN4S3/c20-15-8-6-14(7-9-15)17-22-16(11-25-17)12-26-19-24-23-18(27-19)21-10-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,21,23)
InChIKeyLISJALWKLGBCKZ-UHFFFAOYSA-N
XLogP5.71
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-benzyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 9327612) is N-benzyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-benzyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-benzyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is Fc1ccc(-c2nc(CSc3nnc(NCc4ccccc4)s3)cs2)cc1.
What is the InChIKey of N-benzyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is LISJALWKLGBCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4S3/c20-15-8-6-14(7-9-15)17-22-16(11-25-17)12-26-19-24-23-18(27-19)21-10-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,21,23).
What are the key properties of N-benzyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-benzyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 414.56 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 9327612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).