2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

C22H22Cl2N2O2S — CID 35271114

IUPAC2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(C(C)(C)C)cc2)sc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O2S/c1-13-20(21(27)26-15-7-10-17(23)18(24)11-15)29-19(25-13)12-28-16-8-5-14(6-9-16)22(2,3)4/h5-11H,12H2,1-4H3,(H,26,27)
InChIKeyFTACCCSGMRKGFC-UHFFFAOYSA-N
MW449.40 g/mol
LogP6.89
Rot. Bonds5

About 2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 35271114) has the molecular formula C22H22Cl2N2O2S and a molecular weight of 449.40 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID35271114
Molecular FormulaC22H22Cl2N2O2S
Molecular Weight449.40 g/mol
Exact Mass448.08
IUPAC Name2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(C(C)(C)C)cc2)sc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O2S/c1-13-20(21(27)26-15-7-10-17(23)18(24)11-15)29-19(25-13)12-28-16-8-5-14(6-9-16)22(2,3)4/h5-11H,12H2,1-4H3,(H,26,27)
InChIKeyFTACCCSGMRKGFC-UHFFFAOYSA-N
XLogP6.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 35271114) is 2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(COc2ccc(C(C)(C)C)cc2)sc1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is FTACCCSGMRKGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2S/c1-13-20(21(27)26-15-7-10-17(23)18(24)11-15)29-19(25-13)12-28-16-8-5-14(6-9-16)22(2,3)4/h5-11H,12H2,1-4H3,(H,26,27).
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 449.40 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 35271114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).