2-[(2,6-dichlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide

C19H17Cl2N3OS — CID 10363943

IUPAC2-[(2,6-dichlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C19H17Cl2N3OS/c1-24(2)13-8-6-12(7-9-13)22-19(25)17-11-26-18(23-17)10-14-15(20)4-3-5-16(14)21/h3-9,11H,10H2,1-2H3,(H,22,25)
InChIKeyAXFJAOYHLOYOJS-UHFFFAOYSA-N
MW406.34 g/mol
LogP5.36
Rot. Bonds5

About 2-[(2,6-dichlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide

2-[(2,6-dichlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 10363943) has the molecular formula C19H17Cl2N3OS and a molecular weight of 406.34 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID10363943
Molecular FormulaC19H17Cl2N3OS
Molecular Weight406.34 g/mol
Exact Mass405.05
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C19H17Cl2N3OS/c1-24(2)13-8-6-12(7-9-13)22-19(25)17-11-26-18(23-17)10-14-15(20)4-3-5-16(14)21/h3-9,11H,10H2,1-2H3,(H,22,25)
InChIKeyAXFJAOYHLOYOJS-UHFFFAOYSA-N
XLogP5.36
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.34
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide (CID 10363943) is 2-[(2,6-dichlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide is CN(C)c1ccc(NC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is AXFJAOYHLOYOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3OS/c1-24(2)13-8-6-12(7-9-13)22-19(25)17-11-26-18(23-17)10-14-15(20)4-3-5-16(14)21/h3-9,11H,10H2,1-2H3,(H,22,25).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide?
2-[(2,6-dichlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 406.34 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 10363943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).