1-[3,5-difluoro-4-[[5-(5-morpholin-4-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone

C20H18F2N4O3S — CID 157120223

IUPAC1-[3,5-difluoro-4-[[5-(5-morpholin-4-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone
SMILESO=C(CO)c1cc(F)c(Cc2nnc(-c3cncc(N4CCOCC4)c3)s2)c(F)c1
InChIInChI=1S/C20H18F2N4O3S/c21-16-6-12(18(28)11-27)7-17(22)15(16)8-19-24-25-20(30-19)13-5-14(10-23-9-13)26-1-3-29-4-2-26/h5-7,9-10,27H,1-4,8,11H2
InChIKeyAHWOMTAGLZZAHP-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.48
Rot. Bonds6

About 1-[3,5-difluoro-4-[[5-(5-morpholin-4-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone

1-[3,5-difluoro-4-[[5-(5-morpholin-4-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone (PubChem CID 157120223) has the molecular formula C20H18F2N4O3S and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[[5-(5-morpholin-4-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[[5-(5-morpholin-4-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone
PubChem CID157120223
Molecular FormulaC20H18F2N4O3S
Molecular Weight432.45 g/mol
Exact Mass432.11
IUPAC Name1-[3,5-difluoro-4-[[5-(5-morpholin-4-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone
SMILESO=C(CO)c1cc(F)c(Cc2nnc(-c3cncc(N4CCOCC4)c3)s2)c(F)c1
InChIInChI=1S/C20H18F2N4O3S/c21-16-6-12(18(28)11-27)7-17(22)15(16)8-19-24-25-20(30-19)13-5-14(10-23-9-13)26-1-3-29-4-2-26/h5-7,9-10,27H,1-4,8,11H2
InChIKeyAHWOMTAGLZZAHP-UHFFFAOYSA-N
XLogP2.48
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[[5-(5-morpholin-4-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[3,5-difluoro-4-[[5-(5-morpholin-4-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone (CID 157120223) is 1-[3,5-difluoro-4-[[5-(5-morpholin-4-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[3,5-difluoro-4-[[5-(5-morpholin-4-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[3,5-difluoro-4-[[5-(5-morpholin-4-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone is O=C(CO)c1cc(F)c(Cc2nnc(-c3cncc(N4CCOCC4)c3)s2)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-[[5-(5-morpholin-4-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone?
The InChIKey is AHWOMTAGLZZAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3S/c21-16-6-12(18(28)11-27)7-17(22)15(16)8-19-24-25-20(30-19)13-5-14(10-23-9-13)26-1-3-29-4-2-26/h5-7,9-10,27H,1-4,8,11H2.
What are the key properties of 1-[3,5-difluoro-4-[[5-(5-morpholin-4-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone?
1-[3,5-difluoro-4-[[5-(5-morpholin-4-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone has a molecular weight of 432.45 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[[5-(5-morpholin-4-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 157120223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).