N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C22H14ClF3N4O3S — CID 155342349

IUPACN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1nnc(OCc2ccc(Cl)cc2)s1)c1cnccc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H14ClF3N4O3S/c23-14-7-5-13(6-8-14)12-32-21-30-29-20(34-21)28-19(31)17-11-27-10-9-15(17)16-3-1-2-4-18(16)33-22(24,25)26/h1-11H,12H2,(H,28,29,31)
InChIKeyQQSDXHLQMARQEY-UHFFFAOYSA-N
MW506.89 g/mol
LogP5.98
Rot. Bonds7

About N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 155342349) has the molecular formula C22H14ClF3N4O3S and a molecular weight of 506.89 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID155342349
Molecular FormulaC22H14ClF3N4O3S
Molecular Weight506.89 g/mol
Exact Mass506.04
IUPAC NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1nnc(OCc2ccc(Cl)cc2)s1)c1cnccc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H14ClF3N4O3S/c23-14-7-5-13(6-8-14)12-32-21-30-29-20(34-21)28-19(31)17-11-27-10-9-15(17)16-3-1-2-4-18(16)33-22(24,25)26/h1-11H,12H2,(H,28,29,31)
InChIKeyQQSDXHLQMARQEY-UHFFFAOYSA-N
XLogP5.98
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.89
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 155342349) is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1nnc(OCc2ccc(Cl)cc2)s1)c1cnccc1-c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is QQSDXHLQMARQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O3S/c23-14-7-5-13(6-8-14)12-32-21-30-29-20(34-21)28-19(31)17-11-27-10-9-15(17)16-3-1-2-4-18(16)33-22(24,25)26/h1-11H,12H2,(H,28,29,31).
What are the key properties of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 506.89 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155342349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).