N-benzyl-2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide

C23H23N3O2S — CID 118711669

IUPACN-benzyl-2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H23N3O2S/c1-15(2)14-28-20-10-9-18(11-19(20)12-24)23-26-16(3)21(29-23)22(27)25-13-17-7-5-4-6-8-17/h4-11,15H,13-14H2,1-3H3,(H,25,27)
InChIKeyVGWIBNIYANSWJP-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.95
Rot. Bonds7

About N-benzyl-2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide

N-benzyl-2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 118711669) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-benzyl-2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID118711669
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC NameN-benzyl-2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H23N3O2S/c1-15(2)14-28-20-10-9-18(11-19(20)12-24)23-26-16(3)21(29-23)22(27)25-13-17-7-5-4-6-8-17/h4-11,15H,13-14H2,1-3H3,(H,25,27)
InChIKeyVGWIBNIYANSWJP-UHFFFAOYSA-N
XLogP4.95
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 118711669) is N-benzyl-2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is VGWIBNIYANSWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-15(2)14-28-20-10-9-18(11-19(20)12-24)23-26-16(3)21(29-23)22(27)25-13-17-7-5-4-6-8-17/h4-11,15H,13-14H2,1-3H3,(H,25,27).
What are the key properties of N-benzyl-2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-benzyl-2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118711669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).