N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide

C24H29FN4O2S — CID 4155049

IUPACN-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NCCN(C)C)cs2)cc1
InChIInChI=1S/C24H29FN4O2S/c1-28(2)13-12-26-24(30)22-17-32-23(27-22)16-29(14-18-4-8-20(25)9-5-18)15-19-6-10-21(31-3)11-7-19/h4-11,17H,12-16H2,1-3H3,(H,26,30)
InChIKeyAJLIUQSMUKWQNQ-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.78
Rot. Bonds11

About N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide

N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 4155049) has the molecular formula C24H29FN4O2S and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID4155049
Molecular FormulaC24H29FN4O2S
Molecular Weight456.59 g/mol
Exact Mass456.20
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NCCN(C)C)cs2)cc1
InChIInChI=1S/C24H29FN4O2S/c1-28(2)13-12-26-24(30)22-17-32-23(27-22)16-29(14-18-4-8-20(25)9-5-18)15-19-6-10-21(31-3)11-7-19/h4-11,17H,12-16H2,1-3H3,(H,26,30)
InChIKeyAJLIUQSMUKWQNQ-UHFFFAOYSA-N
XLogP3.78
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 3627773
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1032370
N-[2-(dimethylamino)ethyl]-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3324168
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42779229
1-[2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067615
2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3681319
N-butyl-2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42665364
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1032477
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1032482
2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1032326
2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4568906
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 3666683

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 4155049) is N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide is COc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NCCN(C)C)cs2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is AJLIUQSMUKWQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2S/c1-28(2)13-12-26-24(30)22-17-32-23(27-22)16-29(14-18-4-8-20(25)9-5-18)15-19-6-10-21(31-3)11-7-19/h4-11,17H,12-16H2,1-3H3,(H,26,30).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4155049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).