4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-1-ol

C21H24ClFN4O2S — CID 145226030

IUPAC4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-1-ol
SMILESCc1cc(-c2nnc(-c3cc(F)c(OCCCCO)cc3Cl)s2)cc(NC(C)C)n1
InChIInChI=1S/C21H24ClFN4O2S/c1-12(2)24-19-9-14(8-13(3)25-19)20-26-27-21(30-20)15-10-17(23)18(11-16(15)22)29-7-5-4-6-28/h8-12,28H,4-7H2,1-3H3,(H,24,25)
InChIKeyAYJMZTWTJSIOGE-UHFFFAOYSA-N
MW450.97 g/mol
LogP5.34
Rot. Bonds9

About 4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-1-ol

4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-1-ol (PubChem CID 145226030) has the molecular formula C21H24ClFN4O2S and a molecular weight of 450.97 g/mol. Its IUPAC name is 4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-1-ol.

Molecular Properties

Compound Name4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-1-ol
PubChem CID145226030
Molecular FormulaC21H24ClFN4O2S
Molecular Weight450.97 g/mol
Exact Mass450.13
IUPAC Name4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-1-ol
SMILESCc1cc(-c2nnc(-c3cc(F)c(OCCCCO)cc3Cl)s2)cc(NC(C)C)n1
InChIInChI=1S/C21H24ClFN4O2S/c1-12(2)24-19-9-14(8-13(3)25-19)20-26-27-21(30-20)15-10-17(23)18(11-16(15)22)29-7-5-4-6-28/h8-12,28H,4-7H2,1-3H3,(H,24,25)
InChIKeyAYJMZTWTJSIOGE-UHFFFAOYSA-N
XLogP5.34
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-1-ol?
The IUPAC name of 4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-1-ol (CID 145226030) is 4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-1-ol.
What is the SMILES notation for 4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-1-ol?
The canonical SMILES for 4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-1-ol is Cc1cc(-c2nnc(-c3cc(F)c(OCCCCO)cc3Cl)s2)cc(NC(C)C)n1.
What is the InChIKey of 4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-1-ol?
The InChIKey is AYJMZTWTJSIOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2S/c1-12(2)24-19-9-14(8-13(3)25-19)20-26-27-21(30-20)15-10-17(23)18(11-16(15)22)29-7-5-4-6-28/h8-12,28H,4-7H2,1-3H3,(H,24,25).
What are the key properties of 4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-1-ol?
4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-1-ol has a molecular weight of 450.97 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-1-ol is sourced from PubChem (CID 145226030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).