(3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol

C13H16FN3OS — CID 133451818

IUPAC(3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
SMILESC[C@@H](CCO)Nc1nnc(Cc2ccccc2F)s1
InChIInChI=1S/C13H16FN3OS/c1-9(6-7-18)15-13-17-16-12(19-13)8-10-4-2-3-5-11(10)14/h2-5,9,18H,6-8H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyWKUDWXHQDLVZET-VIFPVBQESA-N
MW281.36 g/mol
LogP2.45
Rot. Bonds6

About (3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol

(3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol (PubChem CID 133451818) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is (3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
PubChem CID133451818
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name(3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
SMILESC[C@@H](CCO)Nc1nnc(Cc2ccccc2F)s1
InChIInChI=1S/C13H16FN3OS/c1-9(6-7-18)15-13-17-16-12(19-13)8-10-4-2-3-5-11(10)14/h2-5,9,18H,6-8H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyWKUDWXHQDLVZET-VIFPVBQESA-N
XLogP2.45
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol?
The IUPAC name of (3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol (CID 133451818) is (3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol.
What is the SMILES notation for (3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol?
The canonical SMILES for (3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol is C[C@@H](CCO)Nc1nnc(Cc2ccccc2F)s1.
What is the InChIKey of (3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol?
The InChIKey is WKUDWXHQDLVZET-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-9(6-7-18)15-13-17-16-12(19-13)8-10-4-2-3-5-11(10)14/h2-5,9,18H,6-8H2,1H3,(H,15,17)/t9-/m0/s1.
What are the key properties of (3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol?
(3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol has a molecular weight of 281.36 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol is sourced from PubChem (CID 133451818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).