N-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

C24H24Cl2N6O3S — CID 5125401

IUPACN-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCOCCN(Cc1nc(C(=O)N(CCC#N)Cc2cccnc2)cs1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H24Cl2N6O3S/c1-35-11-10-32(24(34)29-18-5-6-19(25)20(26)12-18)15-22-30-21(16-36-22)23(33)31(9-3-7-27)14-17-4-2-8-28-13-17/h2,4-6,8,12-13,16H,3,9-11,14-15H2,1H3,(H,29,34)
InChIKeyLQTWKPHAILUVEZ-UHFFFAOYSA-N
MW547.47 g/mol
LogP5.08
Rot. Bonds11

About N-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

N-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 5125401) has the molecular formula C24H24Cl2N6O3S and a molecular weight of 547.47 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID5125401
Molecular FormulaC24H24Cl2N6O3S
Molecular Weight547.47 g/mol
Exact Mass546.10
IUPAC NameN-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCOCCN(Cc1nc(C(=O)N(CCC#N)Cc2cccnc2)cs1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H24Cl2N6O3S/c1-35-11-10-32(24(34)29-18-5-6-19(25)20(26)12-18)15-22-30-21(16-36-22)23(33)31(9-3-7-27)14-17-4-2-8-28-13-17/h2,4-6,8,12-13,16H,3,9-11,14-15H2,1H3,(H,29,34)
InChIKeyLQTWKPHAILUVEZ-UHFFFAOYSA-N
XLogP5.08
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42769539
1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 2282452
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
3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]urea
CID 42769540
2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 5126664
N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5233943
3-(3,4-dichlorophenyl)-1-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea
CID 3298487
methyl 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3920263
2-[[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 7144729
2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 3342044
methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4995261

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (CID 5125401) is N-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is COCCN(Cc1nc(C(=O)N(CCC#N)Cc2cccnc2)cs1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is LQTWKPHAILUVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O3S/c1-35-11-10-32(24(34)29-18-5-6-19(25)20(26)12-18)15-22-30-21(16-36-22)23(33)31(9-3-7-27)14-17-4-2-8-28-13-17/h2,4-6,8,12-13,16H,3,9-11,14-15H2,1H3,(H,29,34).
What are the key properties of N-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
N-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 547.47 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5125401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).