N'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide

C16H17ClFN3O3S — CID 87230927

IUPACN'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide
SMILESCC(C)COc1cc(F)ccc1NC(=O)CC(=O)Nc1ncc(Cl)s1
InChIInChI=1S/C16H17ClFN3O3S/c1-9(2)8-24-12-5-10(18)3-4-11(12)20-14(22)6-15(23)21-16-19-7-13(17)25-16/h3-5,7,9H,6,8H2,1-2H3,(H,20,22)(H,19,21,23)
InChIKeyGBSLDICNYMCWNA-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.94
Rot. Bonds7

About N'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide

N'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide (PubChem CID 87230927) has the molecular formula C16H17ClFN3O3S and a molecular weight of 385.85 g/mol. Its IUPAC name is N'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide.

Molecular Properties

Compound NameN'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide
PubChem CID87230927
Molecular FormulaC16H17ClFN3O3S
Molecular Weight385.85 g/mol
Exact Mass385.07
IUPAC NameN'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide
SMILESCC(C)COc1cc(F)ccc1NC(=O)CC(=O)Nc1ncc(Cl)s1
InChIInChI=1S/C16H17ClFN3O3S/c1-9(2)8-24-12-5-10(18)3-4-11(12)20-14(22)6-15(23)21-16-19-7-13(17)25-16/h3-5,7,9H,6,8H2,1-2H3,(H,20,22)(H,19,21,23)
InChIKeyGBSLDICNYMCWNA-UHFFFAOYSA-N
XLogP3.94
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide
CID 87230096
1-(5-chloro-1,3-thiazol-2-yl)-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
CID 87231239
1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(1,2,4-thiadiazol-5-yl)urea
CID 66999180
N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]propanediamide
CID 87231364
N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
CID 87231084
N'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methylpropoxy)phenyl]oxamide;N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]oxamide
CID 87417258
2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid
CID 120551373
3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid
CID 62232302
1-(5-chloro-1,3-thiazol-2-yl)-3-[2-(cyclopentanecarbonyl)-4-fluorophenyl]urea
CID 87230419
5-amino-N-(2-ethoxy-4-fluorophenyl)hexanamide
CID 82851234
N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
CID 87230284
N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide
CID 17074524

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide?
The IUPAC name of N'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide (CID 87230927) is N'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide.
What is the SMILES notation for N'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide?
The canonical SMILES for N'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide is CC(C)COc1cc(F)ccc1NC(=O)CC(=O)Nc1ncc(Cl)s1.
What is the InChIKey of N'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide?
The InChIKey is GBSLDICNYMCWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O3S/c1-9(2)8-24-12-5-10(18)3-4-11(12)20-14(22)6-15(23)21-16-19-7-13(17)25-16/h3-5,7,9H,6,8H2,1-2H3,(H,20,22)(H,19,21,23).
What are the key properties of N'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide?
N'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide has a molecular weight of 385.85 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide is sourced from PubChem (CID 87230927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).