2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

C22H22F2N4O3S — CID 46136247

IUPAC2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
SMILESCOCCN(CCC(=O)Nc1ccc(F)cc1)C(=O)c1csc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H22F2N4O3S/c1-31-13-12-28(11-10-20(29)25-17-6-2-15(23)3-7-17)21(30)19-14-32-22(27-19)26-18-8-4-16(24)5-9-18/h2-9,14H,10-13H2,1H3,(H,25,29)(H,26,27)
InChIKeyUKDREUMNAALPQY-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.28
Rot. Bonds10

About 2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide (PubChem CID 46136247) has the molecular formula C22H22F2N4O3S and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
PubChem CID46136247
Molecular FormulaC22H22F2N4O3S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
SMILESCOCCN(CCC(=O)Nc1ccc(F)cc1)C(=O)c1csc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H22F2N4O3S/c1-31-13-12-28(11-10-20(29)25-17-6-2-15(23)3-7-17)21(30)19-14-32-22(27-19)26-18-8-4-16(24)5-9-18/h2-9,14H,10-13H2,1H3,(H,25,29)(H,26,27)
InChIKeyUKDREUMNAALPQY-UHFFFAOYSA-N
XLogP4.28
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-chloro-2-methylanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 42814219
2-anilino-N-(2-methoxyethyl)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 42813370
3-[[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]propanoic acid
CID 42813689
N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide
CID 42813320
2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 46136295
2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide
CID 93305116
2-benzamido-N,N-bis(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 16914887
2-(4-ethoxyanilino)-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 16954889
2-acetamido-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 115772815
2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
CID 46137274
2-[(4-chlorobenzoyl)amino]-N,N-bis(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 16915037
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-(3-methoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 42813570

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide (CID 46136247) is 2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide is COCCN(CCC(=O)Nc1ccc(F)cc1)C(=O)c1csc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is UKDREUMNAALPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3S/c1-31-13-12-28(11-10-20(29)25-17-6-2-15(23)3-7-17)21(30)19-14-32-22(27-19)26-18-8-4-16(24)5-9-18/h2-9,14H,10-13H2,1H3,(H,25,29)(H,26,27).
What are the key properties of 2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?
2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46136247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).