N-[4-[chloro(difluoro)methoxy]phenyl]-4-[2-(1,2-oxazol-4-yl)ethyl]-1,3-thiazole-5-carboxamide

C16H12ClF2N3O3S — CID 23644839

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-4-[2-(1,2-oxazol-4-yl)ethyl]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1scnc1CCc1cnoc1
InChIInChI=1S/C16H12ClF2N3O3S/c17-16(18,19)25-12-4-2-11(3-5-12)22-15(23)14-13(20-9-26-14)6-1-10-7-21-24-8-10/h2-5,7-9H,1,6H2,(H,22,23)
InChIKeyATTGFYAFMOTITM-UHFFFAOYSA-N
MW399.81 g/mol
LogP4.34
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-4-[2-(1,2-oxazol-4-yl)ethyl]-1,3-thiazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-4-[2-(1,2-oxazol-4-yl)ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 23644839) has the molecular formula C16H12ClF2N3O3S and a molecular weight of 399.81 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-4-[2-(1,2-oxazol-4-yl)ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-[2-(1,2-oxazol-4-yl)ethyl]-1,3-thiazole-5-carboxamide
PubChem CID23644839
Molecular FormulaC16H12ClF2N3O3S
Molecular Weight399.81 g/mol
Exact Mass399.03
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-[2-(1,2-oxazol-4-yl)ethyl]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1scnc1CCc1cnoc1
InChIInChI=1S/C16H12ClF2N3O3S/c17-16(18,19)25-12-4-2-11(3-5-12)22-15(23)14-13(20-9-26-14)6-1-10-7-21-24-8-10/h2-5,7-9H,1,6H2,(H,22,23)
InChIKeyATTGFYAFMOTITM-UHFFFAOYSA-N
XLogP4.34
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,2-oxazol-4-yl)ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[2-(1,2-oxazol-4-yl)ethyl]-1,3-thiazole-5-carboxamide (CID 23644839) is N-[4-[chloro(difluoro)methoxy]phenyl]-4-[2-(1,2-oxazol-4-yl)ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-4-[2-(1,2-oxazol-4-yl)ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-4-[2-(1,2-oxazol-4-yl)ethyl]-1,3-thiazole-5-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1scnc1CCc1cnoc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[2-(1,2-oxazol-4-yl)ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is ATTGFYAFMOTITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3O3S/c17-16(18,19)25-12-4-2-11(3-5-12)22-15(23)14-13(20-9-26-14)6-1-10-7-21-24-8-10/h2-5,7-9H,1,6H2,(H,22,23).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[2-(1,2-oxazol-4-yl)ethyl]-1,3-thiazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-4-[2-(1,2-oxazol-4-yl)ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 399.81 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-4-[2-(1,2-oxazol-4-yl)ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 23644839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).