4-[5-[2-chloro-5-fluoro-4-[(2,5,5-trimethyloxolan-3-yl)methoxy]phenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-2-amine

C24H28ClFN4O2S — CID 91600655

IUPAC4-[5-[2-chloro-5-fluoro-4-[(2,5,5-trimethyloxolan-3-yl)methoxy]phenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-2-amine
SMILESCC(C)Nc1cc(-c2nnc(-c3cc(F)c(OCC4CC(C)(C)OC4C)cc3Cl)s2)ccn1
InChIInChI=1S/C24H28ClFN4O2S/c1-13(2)28-21-8-15(6-7-27-21)22-29-30-23(33-22)17-9-19(26)20(10-18(17)25)31-12-16-11-24(4,5)32-14(16)3/h6-10,13-14,16H,11-12H2,1-5H3,(H,27,28)
InChIKeyPHGOMLDNBKNPFZ-UHFFFAOYSA-N
MW491.03 g/mol
LogP6.46
Rot. Bonds7

About 4-[5-[2-chloro-5-fluoro-4-[(2,5,5-trimethyloxolan-3-yl)methoxy]phenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-2-amine

4-[5-[2-chloro-5-fluoro-4-[(2,5,5-trimethyloxolan-3-yl)methoxy]phenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-2-amine (PubChem CID 91600655) has the molecular formula C24H28ClFN4O2S and a molecular weight of 491.03 g/mol. Its IUPAC name is 4-[5-[2-chloro-5-fluoro-4-[(2,5,5-trimethyloxolan-3-yl)methoxy]phenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-2-amine.

Molecular Properties

Compound Name4-[5-[2-chloro-5-fluoro-4-[(2,5,5-trimethyloxolan-3-yl)methoxy]phenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-2-amine
PubChem CID91600655
Molecular FormulaC24H28ClFN4O2S
Molecular Weight491.03 g/mol
Exact Mass490.16
IUPAC Name4-[5-[2-chloro-5-fluoro-4-[(2,5,5-trimethyloxolan-3-yl)methoxy]phenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-2-amine
SMILESCC(C)Nc1cc(-c2nnc(-c3cc(F)c(OCC4CC(C)(C)OC4C)cc3Cl)s2)ccn1
InChIInChI=1S/C24H28ClFN4O2S/c1-13(2)28-21-8-15(6-7-27-21)22-29-30-23(33-22)17-9-19(26)20(10-18(17)25)31-12-16-11-24(4,5)32-14(16)3/h6-10,13-14,16H,11-12H2,1-5H3,(H,27,28)
InChIKeyPHGOMLDNBKNPFZ-UHFFFAOYSA-N
XLogP6.46
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-[2-chloro-5-fluoro-4-[(2,5,5-trimethyloxolan-3-yl)methoxy]phenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-chloro-5-fluoro-4-[(2,5,5-trimethyloxolan-3-yl)methoxy]phenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-2-amine?
The IUPAC name of 4-[5-[2-chloro-5-fluoro-4-[(2,5,5-trimethyloxolan-3-yl)methoxy]phenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-2-amine (CID 91600655) is 4-[5-[2-chloro-5-fluoro-4-[(2,5,5-trimethyloxolan-3-yl)methoxy]phenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-2-amine.
What is the SMILES notation for 4-[5-[2-chloro-5-fluoro-4-[(2,5,5-trimethyloxolan-3-yl)methoxy]phenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-2-amine?
The canonical SMILES for 4-[5-[2-chloro-5-fluoro-4-[(2,5,5-trimethyloxolan-3-yl)methoxy]phenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-2-amine is CC(C)Nc1cc(-c2nnc(-c3cc(F)c(OCC4CC(C)(C)OC4C)cc3Cl)s2)ccn1.
What is the InChIKey of 4-[5-[2-chloro-5-fluoro-4-[(2,5,5-trimethyloxolan-3-yl)methoxy]phenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-2-amine?
The InChIKey is PHGOMLDNBKNPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O2S/c1-13(2)28-21-8-15(6-7-27-21)22-29-30-23(33-22)17-9-19(26)20(10-18(17)25)31-12-16-11-24(4,5)32-14(16)3/h6-10,13-14,16H,11-12H2,1-5H3,(H,27,28).
What are the key properties of 4-[5-[2-chloro-5-fluoro-4-[(2,5,5-trimethyloxolan-3-yl)methoxy]phenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-2-amine?
4-[5-[2-chloro-5-fluoro-4-[(2,5,5-trimethyloxolan-3-yl)methoxy]phenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-2-amine has a molecular weight of 491.03 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-chloro-5-fluoro-4-[(2,5,5-trimethyloxolan-3-yl)methoxy]phenyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-2-amine is sourced from PubChem (CID 91600655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).