N-[2-(2,4-dichlorophenyl)ethyl]-2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide

C25H28Cl2N4O3S — CID 4213496

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCc1ccccc1NC(=O)N(CCOC)Cc1nc(C(=O)NCCc2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C25H28Cl2N4O3S/c1-3-17-6-4-5-7-21(17)30-25(33)31(12-13-34-2)15-23-29-22(16-35-23)24(32)28-11-10-18-8-9-19(26)14-20(18)27/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,28,32)(H,30,33)
InChIKeyCCUGUTWDFDPSTA-UHFFFAOYSA-N
MW535.50 g/mol
LogP5.67
Rot. Bonds11

About N-[2-(2,4-dichlorophenyl)ethyl]-2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide

N-[2-(2,4-dichlorophenyl)ethyl]-2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 4213496) has the molecular formula C25H28Cl2N4O3S and a molecular weight of 535.50 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID4213496
Molecular FormulaC25H28Cl2N4O3S
Molecular Weight535.50 g/mol
Exact Mass534.13
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCc1ccccc1NC(=O)N(CCOC)Cc1nc(C(=O)NCCc2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C25H28Cl2N4O3S/c1-3-17-6-4-5-7-21(17)30-25(33)31(12-13-34-2)15-23-29-22(16-35-23)24(32)28-11-10-18-8-9-19(26)14-20(18)27/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,28,32)(H,30,33)
InChIKeyCCUGUTWDFDPSTA-UHFFFAOYSA-N
XLogP5.67
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.50
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 42769572
2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 3908248
2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 3895341
N-tert-butyl-2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 3300880
2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5025260
2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 5219781
2-[[(2,4-dichlorophenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 5192628
N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5233943
2-[[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 4308382
2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 3342044
2-[[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3417949
2-[[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3417946

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide (CID 4213496) is N-[2-(2,4-dichlorophenyl)ethyl]-2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide is CCc1ccccc1NC(=O)N(CCOC)Cc1nc(C(=O)NCCc2ccc(Cl)cc2Cl)cs1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is CCUGUTWDFDPSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O3S/c1-3-17-6-4-5-7-21(17)30-25(33)31(12-13-34-2)15-23-29-22(16-35-23)24(32)28-11-10-18-8-9-19(26)14-20(18)27/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,28,32)(H,30,33).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide?
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 535.50 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4213496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).