N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide

C22H23ClN4O3S — CID 5233943

IUPACN-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOCCN(Cc1nc(C(=O)NCc2ccccc2)cs1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-30-12-11-27(22(29)25-18-9-7-17(23)8-10-18)14-20-26-19(15-31-20)21(28)24-13-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyTZQHVSSTDLEKFE-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.41
Rot. Bonds9

About N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide

N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 5233943) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID5233943
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC NameN-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOCCN(Cc1nc(C(=O)NCc2ccccc2)cs1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-30-12-11-27(22(29)25-18-9-7-17(23)8-10-18)14-20-26-19(15-31-20)21(28)24-13-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyTZQHVSSTDLEKFE-UHFFFAOYSA-N
XLogP4.41
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 3342044
methyl 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3920263
2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4263175
2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 5219781
2-[[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3417946
2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
CID 3376434
2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42769539
N-(furan-2-ylmethyl)-2-[[2-methoxyethyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4679622
2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42769561
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea
CID 42769533
2-[[2-methoxyethyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 3411938
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3375110

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide (CID 5233943) is N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide is COCCN(Cc1nc(C(=O)NCc2ccccc2)cs1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is TZQHVSSTDLEKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-30-12-11-27(22(29)25-18-9-7-17(23)8-10-18)14-20-26-19(15-31-20)21(28)24-13-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide?
N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 458.97 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5233943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).