N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

C23H13Cl2FN4O2S — CID 59451534

IUPACN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3csc(-c4cccnc4)n3)c2F)c1
InChIInChI=1S/C23H13Cl2FN4O2S/c24-16-6-13(9-27)7-17(8-16)32-21-18(25)4-3-14(20(21)26)11-29-22(31)19-12-33-23(30-19)15-2-1-5-28-10-15/h1-8,10,12H,11H2,(H,29,31)
InChIKeyITGFPRBULGJNLD-UHFFFAOYSA-N
MW499.35 g/mol
LogP6.24
Rot. Bonds6

About N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 59451534) has the molecular formula C23H13Cl2FN4O2S and a molecular weight of 499.35 g/mol. Its IUPAC name is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
PubChem CID59451534
Molecular FormulaC23H13Cl2FN4O2S
Molecular Weight499.35 g/mol
Exact Mass498.01
IUPAC NameN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3csc(-c4cccnc4)n3)c2F)c1
InChIInChI=1S/C23H13Cl2FN4O2S/c24-16-6-13(9-27)7-17(8-16)32-21-18(25)4-3-14(20(21)26)11-29-22(31)19-12-33-23(30-19)15-2-1-5-28-10-15/h1-8,10,12H,11H2,(H,29,31)
InChIKeyITGFPRBULGJNLD-UHFFFAOYSA-N
XLogP6.24
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.35
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 87468943
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-5-carboxamide
CID 59451608
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1-(2-hydroxyethyl)imidazole-2-carboxamide
CID 70937043
5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-ethyl-1H-imidazole-4-carboxamide
CID 59451438
acetic acid;N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-5-carboxamide
CID 162337427
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 71589265
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]pyridine-2-carboxamide
CID 89218603
N-[(2-methylphenyl)methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 110647947
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-methyl-1,2-dihydroimidazole-2-carboxamide
CID 71044225
5-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-indole-2-carboxamide
CID 59451512
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 86644904
N-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-chloro-2-(hydroxymethyl)-1H-imidazole-4-carboxamide
CID 25126801

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (CID 59451534) is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3csc(-c4cccnc4)n3)c2F)c1.
What is the InChIKey of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The InChIKey is ITGFPRBULGJNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2FN4O2S/c24-16-6-13(9-27)7-17(8-16)32-21-18(25)4-3-14(20(21)26)11-29-22(31)19-12-33-23(30-19)15-2-1-5-28-10-15/h1-8,10,12H,11H2,(H,29,31).
What are the key properties of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 499.35 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59451534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).