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

C17H20FN3O3S2 — CID 87230096

IUPACN-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide
SMILESCSc1cnc(NC(=O)CC(=O)Nc2ccc(F)cc2OCC(C)C)s1
InChIInChI=1S/C17H20FN3O3S2/c1-10(2)9-24-13-6-11(18)4-5-12(13)20-14(22)7-15(23)21-17-19-8-16(25-3)26-17/h4-6,8,10H,7,9H2,1-3H3,(H,20,22)(H,19,21,23)
InChIKeyPDBWNEXNSYUVBS-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.01
Rot. Bonds8

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

N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide (PubChem CID 87230096) has the molecular formula C17H20FN3O3S2 and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide.

Molecular Properties

Compound NameN-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide
PubChem CID87230096
Molecular FormulaC17H20FN3O3S2
Molecular Weight397.50 g/mol
Exact Mass397.09
IUPAC NameN-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide
SMILESCSc1cnc(NC(=O)CC(=O)Nc2ccc(F)cc2OCC(C)C)s1
InChIInChI=1S/C17H20FN3O3S2/c1-10(2)9-24-13-6-11(18)4-5-12(13)20-14(22)7-15(23)21-17-19-8-16(25-3)26-17/h4-6,8,10H,7,9H2,1-3H3,(H,20,22)(H,19,21,23)
InChIKeyPDBWNEXNSYUVBS-UHFFFAOYSA-N
XLogP4.01
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide
CID 87230927
N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
CID 87231084
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
1-(5-chloro-1,3-thiazol-2-yl)-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
CID 87231239
2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid
CID 120551373
2-(2,4-difluorophenyl)-N-[5-[2-[(Z)-4-methylpent-2-en-3-yl]oxyprop-2-enylsulfanyl]-1,3-thiazol-2-yl]acetamide
CID 163953014
N-[2-(2-methoxyphenoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)oxamide
CID 87231555
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
3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid
CID 62232302
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

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide?
The IUPAC name of N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide (CID 87230096) is N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide.
What is the SMILES notation for N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide?
The canonical SMILES for N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide is CSc1cnc(NC(=O)CC(=O)Nc2ccc(F)cc2OCC(C)C)s1.
What is the InChIKey of N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide?
The InChIKey is PDBWNEXNSYUVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S2/c1-10(2)9-24-13-6-11(18)4-5-12(13)20-14(22)7-15(23)21-17-19-8-16(25-3)26-17/h4-6,8,10H,7,9H2,1-3H3,(H,20,22)(H,19,21,23).
What are the key properties of N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide?
N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide has a molecular weight of 397.50 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide is sourced from PubChem (CID 87230096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).