3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

C22H24N4O3S — CID 166225037

IUPAC3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)OCCCn1ccnc1
InChIInChI=1S/C22H24N4O3S/c1-15(2)13-29-19-6-5-17(11-18(19)12-23)21-25-16(3)20(30-21)22(27)28-10-4-8-26-9-7-24-14-26/h5-7,9,11,14-15H,4,8,10,13H2,1-3H3
InChIKeyWWQCOSZAELBUPC-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.47
Rot. Bonds9

About 3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 166225037) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID166225037
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)OCCCn1ccnc1
InChIInChI=1S/C22H24N4O3S/c1-15(2)13-29-19-6-5-17(11-18(19)12-23)21-25-16(3)20(30-21)22(27)28-10-4-8-26-9-7-24-14-26/h5-7,9,11,14-15H,4,8,10,13H2,1-3H3
InChIKeyWWQCOSZAELBUPC-UHFFFAOYSA-N
XLogP4.47
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 175959479
phenyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 171477170
ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 169437678
1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 144982128
(5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 177415564
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 156897052
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 156897061
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91755067
2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 152753455
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-[(E)-(2-methylphenyl)methylideneamino]-1,3-thiazole-5-carboxamide
CID 172511048
ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 141182653
2-methylpropyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate
CID 19965092

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 166225037) is 3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)OCCCn1ccnc1.
What is the InChIKey of 3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WWQCOSZAELBUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15(2)13-29-19-6-5-17(11-18(19)12-23)21-25-16(3)20(30-21)22(27)28-10-4-8-26-9-7-24-14-26/h5-7,9,11,14-15H,4,8,10,13H2,1-3H3.
What are the key properties of 3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 424.53 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 166225037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).