N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide

C23H15ClFN5O3S — CID 155342343

IUPACN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide
SMILESCOc1cccc(F)c1-c1cc(C#N)ncc1C(=O)Nc1nnc(OCc2ccc(Cl)cc2)s1
InChIInChI=1S/C23H15ClFN5O3S/c1-32-19-4-2-3-18(25)20(19)16-9-15(10-26)27-11-17(16)21(31)28-22-29-30-23(34-22)33-12-13-5-7-14(24)8-6-13/h2-9,11H,12H2,1H3,(H,28,29,31)
InChIKeyZJCGFIGIDDAQGY-UHFFFAOYSA-N
MW495.92 g/mol
LogP5.10
Rot. Bonds7

About N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide

N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide (PubChem CID 155342343) has the molecular formula C23H15ClFN5O3S and a molecular weight of 495.92 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide
PubChem CID155342343
Molecular FormulaC23H15ClFN5O3S
Molecular Weight495.92 g/mol
Exact Mass495.06
IUPAC NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide
SMILESCOc1cccc(F)c1-c1cc(C#N)ncc1C(=O)Nc1nnc(OCc2ccc(Cl)cc2)s1
InChIInChI=1S/C23H15ClFN5O3S/c1-32-19-4-2-3-18(25)20(19)16-9-15(10-26)27-11-17(16)21(31)28-22-29-30-23(34-22)33-12-13-5-7-14(24)8-6-13/h2-9,11H,12H2,1H3,(H,28,29,31)
InChIKeyZJCGFIGIDDAQGY-UHFFFAOYSA-N
XLogP5.10
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.92
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide (CID 155342343) is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide is COc1cccc(F)c1-c1cc(C#N)ncc1C(=O)Nc1nnc(OCc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide?
The InChIKey is ZJCGFIGIDDAQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN5O3S/c1-32-19-4-2-3-18(25)20(19)16-9-15(10-26)27-11-17(16)21(31)28-22-29-30-23(34-22)33-12-13-5-7-14(24)8-6-13/h2-9,11H,12H2,1H3,(H,28,29,31).
What are the key properties of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide?
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide has a molecular weight of 495.92 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 155342343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).