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

C24H18ClN5O3S — CID 155342667

IUPACN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(cyanomethyl)-5-(2-methoxyphenyl)pyridine-4-carboxamide
SMILESCOc1ccccc1-c1cnc(CC#N)cc1C(=O)Nc1nnc(OCc2ccc(Cl)cc2)s1
InChIInChI=1S/C24H18ClN5O3S/c1-32-21-5-3-2-4-18(21)20-13-27-17(10-11-26)12-19(20)22(31)28-23-29-30-24(34-23)33-14-15-6-8-16(25)9-7-15/h2-9,12-13H,10,14H2,1H3,(H,28,29,31)
InChIKeyPQDSCCOOZJNQDI-UHFFFAOYSA-N
MW491.96 g/mol
LogP5.16
Rot. Bonds8

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

N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(cyanomethyl)-5-(2-methoxyphenyl)pyridine-4-carboxamide (PubChem CID 155342667) has the molecular formula C24H18ClN5O3S and a molecular weight of 491.96 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(cyanomethyl)-5-(2-methoxyphenyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(cyanomethyl)-5-(2-methoxyphenyl)pyridine-4-carboxamide
PubChem CID155342667
Molecular FormulaC24H18ClN5O3S
Molecular Weight491.96 g/mol
Exact Mass491.08
IUPAC NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(cyanomethyl)-5-(2-methoxyphenyl)pyridine-4-carboxamide
SMILESCOc1ccccc1-c1cnc(CC#N)cc1C(=O)Nc1nnc(OCc2ccc(Cl)cc2)s1
InChIInChI=1S/C24H18ClN5O3S/c1-32-21-5-3-2-4-18(21)20-13-27-17(10-11-26)12-19(20)22(31)28-23-29-30-24(34-23)33-14-15-6-8-16(25)9-7-15/h2-9,12-13H,10,14H2,1H3,(H,28,29,31)
InChIKeyPQDSCCOOZJNQDI-UHFFFAOYSA-N
XLogP5.16
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.96
LogP ≤ 55.16
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]-2-(cyanomethyl)-5-(2-methoxyphenyl)pyridine-4-carboxamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(cyanomethyl)-5-(2-methoxyphenyl)pyridine-4-carboxamide (CID 155342667) is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(cyanomethyl)-5-(2-methoxyphenyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(cyanomethyl)-5-(2-methoxyphenyl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(cyanomethyl)-5-(2-methoxyphenyl)pyridine-4-carboxamide is COc1ccccc1-c1cnc(CC#N)cc1C(=O)Nc1nnc(OCc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(cyanomethyl)-5-(2-methoxyphenyl)pyridine-4-carboxamide?
The InChIKey is PQDSCCOOZJNQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O3S/c1-32-21-5-3-2-4-18(21)20-13-27-17(10-11-26)12-19(20)22(31)28-23-29-30-24(34-23)33-14-15-6-8-16(25)9-7-15/h2-9,12-13H,10,14H2,1H3,(H,28,29,31).
What are the key properties of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(cyanomethyl)-5-(2-methoxyphenyl)pyridine-4-carboxamide?
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(cyanomethyl)-5-(2-methoxyphenyl)pyridine-4-carboxamide has a molecular weight of 491.96 g/mol, XLogP of 5.16, 8 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]-2-(cyanomethyl)-5-(2-methoxyphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 155342667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).