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

C22H19N5O4S2 — CID 87231345

IUPACN'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide
SMILESCOc1ccccc1Oc1ccccc1NC(=O)CC(=O)Nc1ncc(Sc2ncc[nH]2)s1
InChIInChI=1S/C22H19N5O4S2/c1-30-16-8-4-5-9-17(16)31-15-7-3-2-6-14(15)26-18(28)12-19(29)27-22-25-13-20(33-22)32-21-23-10-11-24-21/h2-11,13H,12H2,1H3,(H,23,24)(H,26,28)(H,25,27,29)
InChIKeyKMHFIIXRWYPOGA-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.79
Rot. Bonds9

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

N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide (PubChem CID 87231345) has the molecular formula C22H19N5O4S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide.

Molecular Properties

Compound NameN'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide
PubChem CID87231345
Molecular FormulaC22H19N5O4S2
Molecular Weight481.56 g/mol
Exact Mass481.09
IUPAC NameN'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide
SMILESCOc1ccccc1Oc1ccccc1NC(=O)CC(=O)Nc1ncc(Sc2ncc[nH]2)s1
InChIInChI=1S/C22H19N5O4S2/c1-30-16-8-4-5-9-17(16)31-15-7-3-2-6-14(15)26-18(28)12-19(29)27-22-25-13-20(33-22)32-21-23-10-11-24-21/h2-11,13H,12H2,1H3,(H,23,24)(H,26,28)(H,25,27,29)
InChIKeyKMHFIIXRWYPOGA-UHFFFAOYSA-N
XLogP4.79
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-methylpropoxy)phenyl]propanediamide
CID 87231084
N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]oxamide
CID 87230514
N-[2-(2-methoxyphenoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)oxamide
CID 87231555
2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87229946
N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
CID 87231206
N'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide
CID 87229849
1-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea
CID 87230389
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
2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid
CID 87231196
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2-methoxyanilino)acetamide
CID 4915065
N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide
CID 87230096
N'-[5-bromo-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide;N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide;2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid;N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]propanediamide;N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide;N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]propanediamide
CID 173137532

Frequently Asked Questions

What is the IUPAC name of N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide?
The IUPAC name of N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide (CID 87231345) is N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide.
What is the SMILES notation for N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide?
The canonical SMILES for N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide is COc1ccccc1Oc1ccccc1NC(=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-methoxyphenoxy)phenyl]propanediamide?
The InChIKey is KMHFIIXRWYPOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S2/c1-30-16-8-4-5-9-17(16)31-15-7-3-2-6-14(15)26-18(28)12-19(29)27-22-25-13-20(33-22)32-21-23-10-11-24-21/h2-11,13H,12H2,1H3,(H,23,24)(H,26,28)(H,25,27,29).
What are the key properties of N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide?
N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide has a molecular weight of 481.56 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-methoxyphenoxy)phenyl]propanediamide is sourced from PubChem (CID 87231345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).