N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide

C19H21N5O3S2 — CID 87231084

IUPACN'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
SMILESCC(C)COc1ccccc1NC(=O)CC(=O)Nc1ncc(Sc2ncc[nH]2)s1
InChIInChI=1S/C19H21N5O3S2/c1-12(2)11-27-14-6-4-3-5-13(14)23-15(25)9-16(26)24-19-22-10-17(29-19)28-18-20-7-8-21-18/h3-8,10,12H,9,11H2,1-2H3,(H,20,21)(H,23,25)(H,22,24,26)
InChIKeyNGOWMKCMNUBTJG-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.02
Rot. Bonds9

About N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide

N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide (PubChem CID 87231084) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide.

Molecular Properties

Compound NameN'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
PubChem CID87231084
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC NameN'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
SMILESCC(C)COc1ccccc1NC(=O)CC(=O)Nc1ncc(Sc2ncc[nH]2)s1
InChIInChI=1S/C19H21N5O3S2/c1-12(2)11-27-14-6-4-3-5-13(14)23-15(25)9-16(26)24-19-22-10-17(29-19)28-18-20-7-8-21-18/h3-8,10,12H,9,11H2,1-2H3,(H,20,21)(H,23,25)(H,22,24,26)
InChIKeyNGOWMKCMNUBTJG-UHFFFAOYSA-N
XLogP4.02
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide
CID 87231345
N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
CID 87231206
2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
CID 160793128
N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide
CID 87230096
N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]oxamide
CID 87230514
N'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide
CID 87230927
N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide
CID 17074524
1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
CID 87230546
N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide
CID 17074526
2-(2-methoxyanilino)-N-[2-(2-methylpropoxy)phenyl]acetamide
CID 54817214
N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
CID 87230284
2-(1-aminocyclobutyl)-N-[2-(2-methylpropoxy)phenyl]acetamide
CID 79854866

Frequently Asked Questions

What is the IUPAC name of N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide?
The IUPAC name of N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide (CID 87231084) is N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide.
What is the SMILES notation for N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide?
The canonical SMILES for N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide is CC(C)COc1ccccc1NC(=O)CC(=O)Nc1ncc(Sc2ncc[nH]2)s1.
What is the InChIKey of N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide?
The InChIKey is NGOWMKCMNUBTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-12(2)11-27-14-6-4-3-5-13(14)23-15(25)9-16(26)24-19-22-10-17(29-19)28-18-20-7-8-21-18/h3-8,10,12H,9,11H2,1-2H3,(H,20,21)(H,23,25)(H,22,24,26).
What are the key properties of N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide?
N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide has a molecular weight of 431.54 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide is sourced from PubChem (CID 87231084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).