N-[4-[chloro(difluoro)methoxy]phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide

C18H14ClF2N3O2S — CID 23644841

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1scnc1CCc1ccncc1
InChIInChI=1S/C18H14ClF2N3O2S/c19-18(20,21)26-14-4-2-13(3-5-14)24-17(25)16-15(23-11-27-16)6-1-12-7-9-22-10-8-12/h2-5,7-11H,1,6H2,(H,24,25)
InChIKeyWXIKJWRTWUAZJZ-UHFFFAOYSA-N
MW409.85 g/mol
LogP4.74
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide (PubChem CID 23644841) has the molecular formula C18H14ClF2N3O2S and a molecular weight of 409.85 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
PubChem CID23644841
Molecular FormulaC18H14ClF2N3O2S
Molecular Weight409.85 g/mol
Exact Mass409.05
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1scnc1CCc1ccncc1
InChIInChI=1S/C18H14ClF2N3O2S/c19-18(20,21)26-14-4-2-13(3-5-14)24-17(25)16-15(23-11-27-16)6-1-12-7-9-22-10-8-12/h2-5,7-11H,1,6H2,(H,24,25)
InChIKeyWXIKJWRTWUAZJZ-UHFFFAOYSA-N
XLogP4.74
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide (CID 23644841) is N-[4-[chloro(difluoro)methoxy]phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1scnc1CCc1ccncc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is WXIKJWRTWUAZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N3O2S/c19-18(20,21)26-14-4-2-13(3-5-14)24-17(25)16-15(23-11-27-16)6-1-12-7-9-22-10-8-12/h2-5,7-11H,1,6H2,(H,24,25).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 409.85 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 23644841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).