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

C22H17ClN4O3S — CID 155342563

IUPACN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)pyridine-3-carboxamide
SMILESCOc1ccccc1-c1ccncc1C(=O)Nc1nnc(OCc2ccc(Cl)cc2)s1
InChIInChI=1S/C22H17ClN4O3S/c1-29-19-5-3-2-4-17(19)16-10-11-24-12-18(16)20(28)25-21-26-27-22(31-21)30-13-14-6-8-15(23)9-7-14/h2-12H,13H2,1H3,(H,25,26,28)
InChIKeyNKBJFGOHTSTLNB-UHFFFAOYSA-N
MW452.92 g/mol
LogP5.09
Rot. Bonds7

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

N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)pyridine-3-carboxamide (PubChem CID 155342563) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)pyridine-3-carboxamide
PubChem CID155342563
Molecular FormulaC22H17ClN4O3S
Molecular Weight452.92 g/mol
Exact Mass452.07
IUPAC NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)pyridine-3-carboxamide
SMILESCOc1ccccc1-c1ccncc1C(=O)Nc1nnc(OCc2ccc(Cl)cc2)s1
InChIInChI=1S/C22H17ClN4O3S/c1-29-19-5-3-2-4-17(19)16-10-11-24-12-18(16)20(28)25-21-26-27-22(31-21)30-13-14-6-8-15(23)9-7-14/h2-12H,13H2,1H3,(H,25,26,28)
InChIKeyNKBJFGOHTSTLNB-UHFFFAOYSA-N
XLogP5.09
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 55.09
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-methoxyphenyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)pyridine-3-carboxamide (CID 155342563) is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)pyridine-3-carboxamide is COc1ccccc1-c1ccncc1C(=O)Nc1nnc(OCc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)pyridine-3-carboxamide?
The InChIKey is NKBJFGOHTSTLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c1-29-19-5-3-2-4-17(19)16-10-11-24-12-18(16)20(28)25-21-26-27-22(31-21)30-13-14-6-8-15(23)9-7-14/h2-12H,13H2,1H3,(H,25,26,28).
What are the key properties of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)pyridine-3-carboxamide?
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)pyridine-3-carboxamide has a molecular weight of 452.92 g/mol, XLogP of 5.09, 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-methoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 155342563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).