2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide

C23H27N5O3S — CID 42769561

IUPAC2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCOCCN(Cc1nc(C(=O)NCc2ccncc2)cs1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C23H27N5O3S/c1-16-5-4-6-17(2)21(16)27-23(30)28(11-12-31-3)14-20-26-19(15-32-20)22(29)25-13-18-7-9-24-10-8-18/h4-10,15H,11-14H2,1-3H3,(H,25,29)(H,27,30)
InChIKeyDTBHHLHBAQEKCT-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.77
Rot. Bonds9

About 2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide

2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 42769561) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID42769561
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCOCCN(Cc1nc(C(=O)NCc2ccncc2)cs1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C23H27N5O3S/c1-16-5-4-6-17(2)21(16)27-23(30)28(11-12-31-3)14-20-26-19(15-32-20)22(29)25-13-18-7-9-24-10-8-18/h4-10,15H,11-14H2,1-3H3,(H,25,29)(H,27,30)
InChIKeyDTBHHLHBAQEKCT-UHFFFAOYSA-N
XLogP3.77
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4263175
N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5233943
3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-[[4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]urea
CID 42769558
2-[[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3417946
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea
CID 3997032
1-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea
CID 3553757
methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5211368
N-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42765763
N-(furan-2-ylmethyl)-2-[[2-methoxyethyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4679622
3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea
CID 5030857
2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 5219781
2-[[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3417949

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide (CID 42769561) is 2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide is COCCN(Cc1nc(C(=O)NCc2ccncc2)cs1)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of 2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DTBHHLHBAQEKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-16-5-4-6-17(2)21(16)27-23(30)28(11-12-31-3)14-20-26-19(15-32-20)22(29)25-13-18-7-9-24-10-8-18/h4-10,15H,11-14H2,1-3H3,(H,25,29)(H,27,30).
What are the key properties of 2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42769561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).