N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanamide

C20H15ClFN3O3S — CID 141378365

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanamide
SMILESCC(Oc1ccc(Oc2ccc(C#N)cc2F)cc1)C(=O)NCc1cnc(Cl)s1
InChIInChI=1S/C20H15ClFN3O3S/c1-12(19(26)24-10-16-11-25-20(21)29-16)27-14-3-5-15(6-4-14)28-18-7-2-13(9-23)8-17(18)22/h2-8,11-12H,10H2,1H3,(H,24,26)
InChIKeyVKKOTRIRTOMUET-UHFFFAOYSA-N
MW431.88 g/mol
LogP4.68
Rot. Bonds7

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanamide

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanamide (PubChem CID 141378365) has the molecular formula C20H15ClFN3O3S and a molecular weight of 431.88 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanamide.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanamide
PubChem CID141378365
Molecular FormulaC20H15ClFN3O3S
Molecular Weight431.88 g/mol
Exact Mass431.05
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanamide
SMILESCC(Oc1ccc(Oc2ccc(C#N)cc2F)cc1)C(=O)NCc1cnc(Cl)s1
InChIInChI=1S/C20H15ClFN3O3S/c1-12(19(26)24-10-16-11-25-20(21)29-16)27-14-3-5-15(6-4-14)28-18-7-2-13(9-23)8-17(18)22/h2-8,11-12H,10H2,1H3,(H,24,26)
InChIKeyVKKOTRIRTOMUET-UHFFFAOYSA-N
XLogP4.68
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2-(4-cyanophenoxy)propanamide
CID 46596451
(2R)-2-(3-acetylphenoxy)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]propanamide
CID 125141802
2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide
CID 113263499
N-butyl-2-(4-cyano-2-fluorophenoxy)propanamide
CID 103792212
3-fluoro-4-[4-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666062
3-fluoro-4-[[6-(1-hydroxyethyl)-3-pyridinyl]oxy]benzonitrile
CID 107666140
2-(4-cyano-2-fluorophenoxy)-N-(ethylcarbamoyl)propanamide
CID 107670449
2-(4-cyanophenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 134055001
N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide
CID 4855794
N-(5-chloro-2-fluorophenyl)-2-(4-cyanophenoxy)propanamide
CID 16548334
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-cyanophenoxy)propanamide
CID 46693319
N-(5-chloro-2-pyridinyl)-2-(4-cyanophenoxy)propanamide
CID 51140376

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanamide?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanamide (CID 141378365) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanamide.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanamide?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanamide is CC(Oc1ccc(Oc2ccc(C#N)cc2F)cc1)C(=O)NCc1cnc(Cl)s1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanamide?
The InChIKey is VKKOTRIRTOMUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O3S/c1-12(19(26)24-10-16-11-25-20(21)29-16)27-14-3-5-15(6-4-14)28-18-7-2-13(9-23)8-17(18)22/h2-8,11-12H,10H2,1H3,(H,24,26).
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanamide?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanamide has a molecular weight of 431.88 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanamide is sourced from PubChem (CID 141378365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).