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

C25H19Cl3N2OS — CID 59768212

IUPACN-benzyl-N-[(3-chlorophenyl)methyl]-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(c1csc(Cc2c(Cl)cccc2Cl)n1)N(Cc1ccccc1)Cc1cccc(Cl)c1
InChIInChI=1S/C25H19Cl3N2OS/c26-19-9-4-8-18(12-19)15-30(14-17-6-2-1-3-7-17)25(31)23-16-32-24(29-23)13-20-21(27)10-5-11-22(20)28/h1-12,16H,13-15H2
InChIKeyDYRJYNYCCZIUPS-UHFFFAOYSA-N
MW501.87 g/mol
LogP7.54
Rot. Bonds7

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

N-benzyl-N-[(3-chlorophenyl)methyl]-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 59768212) has the molecular formula C25H19Cl3N2OS and a molecular weight of 501.87 g/mol. Its IUPAC name is N-benzyl-N-[(3-chlorophenyl)methyl]-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(3-chlorophenyl)methyl]-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID59768212
Molecular FormulaC25H19Cl3N2OS
Molecular Weight501.87 g/mol
Exact Mass500.03
IUPAC NameN-benzyl-N-[(3-chlorophenyl)methyl]-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(c1csc(Cc2c(Cl)cccc2Cl)n1)N(Cc1ccccc1)Cc1cccc(Cl)c1
InChIInChI=1S/C25H19Cl3N2OS/c26-19-9-4-8-18(12-19)15-30(14-17-6-2-1-3-7-17)25(31)23-16-32-24(29-23)13-20-21(27)10-5-11-22(20)28/h1-12,16H,13-15H2
InChIKeyDYRJYNYCCZIUPS-UHFFFAOYSA-N
XLogP7.54
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.87
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 59768238
2-[(2,6-dichlorophenyl)methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 59768274
2-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 66377068
2-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 119723226
(3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 2743933
methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 113306457
2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 42780420
2-benzyl-N,N-bis(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 78863881
N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide
CID 80662656
N-benzyl-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-ethyl-1,3-thiazole-4-carboxamide
CID 71840355
2-(2-aminoethyl)-N-(2-amino-2-oxoethyl)-N-benzyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120632455
N-benzyl-2-(2-chlorophenyl)-N-(2-hydroxypropyl)-1,3-thiazole-4-carboxamide
CID 167914091

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3-chlorophenyl)methyl]-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-N-[(3-chlorophenyl)methyl]-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 59768212) is N-benzyl-N-[(3-chlorophenyl)methyl]-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-N-[(3-chlorophenyl)methyl]-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-N-[(3-chlorophenyl)methyl]-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide is O=C(c1csc(Cc2c(Cl)cccc2Cl)n1)N(Cc1ccccc1)Cc1cccc(Cl)c1.
What is the InChIKey of N-benzyl-N-[(3-chlorophenyl)methyl]-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DYRJYNYCCZIUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3N2OS/c26-19-9-4-8-18(12-19)15-30(14-17-6-2-1-3-7-17)25(31)23-16-32-24(29-23)13-20-21(27)10-5-11-22(20)28/h1-12,16H,13-15H2.
What are the key properties of N-benzyl-N-[(3-chlorophenyl)methyl]-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
N-benzyl-N-[(3-chlorophenyl)methyl]-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 501.87 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3-chlorophenyl)methyl]-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59768212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).