N-[4-[3-(2-ethoxyanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzamide

C21H20FN3O3S — CID 42208585

IUPACN-[4-[3-(2-ethoxyanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzamide
SMILESCCOc1ccccc1NC(=O)CCc1csc(NC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN3O3S/c1-2-28-18-6-4-3-5-17(18)24-19(26)12-11-16-13-29-21(23-16)25-20(27)14-7-9-15(22)10-8-14/h3-10,13H,2,11-12H2,1H3,(H,24,26)(H,23,25,27)
InChIKeyXKMOCPZBSLPBRK-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.50
Rot. Bonds8

About N-[4-[3-(2-ethoxyanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzamide

N-[4-[3-(2-ethoxyanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzamide (PubChem CID 42208585) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[4-[3-(2-ethoxyanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[3-(2-ethoxyanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzamide
PubChem CID42208585
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC NameN-[4-[3-(2-ethoxyanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzamide
SMILESCCOc1ccccc1NC(=O)CCc1csc(NC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN3O3S/c1-2-28-18-6-4-3-5-17(18)24-19(26)12-11-16-13-29-21(23-16)25-20(27)14-7-9-15(22)10-8-14/h3-10,13H,2,11-12H2,1H3,(H,24,26)(H,23,25,27)
InChIKeyXKMOCPZBSLPBRK-UHFFFAOYSA-N
XLogP4.50
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(2-ethoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 41228611
N-[4-[2-(2-ethoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 26841919
N-(2-ethoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 110332800
4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoylamino]benzamide
CID 42208627
methyl N-[4-[2-(2-ethoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
CID 16883790
N-[4-[3-(5-acetamido-2-methoxyanilino)-3-oxopropyl]-1,3-thiazol-2-yl]benzamide
CID 42208889
N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 735075
2-[(3,5-dimethoxybenzoyl)amino]-N-(2-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 16915265
4-ethoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 16850089
N-[4-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]benzamide
CID 42208483
N-(2-ethoxyphenyl)-4-(3-phenylpropanoylamino)benzamide
CID 1237348
N-(2-ethoxyphenyl)-3-(4-fluorophenoxy)propanamide
CID 31895143

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-ethoxyanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[4-[3-(2-ethoxyanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzamide (CID 42208585) is N-[4-[3-(2-ethoxyanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[3-(2-ethoxyanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[3-(2-ethoxyanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzamide is CCOc1ccccc1NC(=O)CCc1csc(NC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of N-[4-[3-(2-ethoxyanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzamide?
The InChIKey is XKMOCPZBSLPBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-2-28-18-6-4-3-5-17(18)24-19(26)12-11-16-13-29-21(23-16)25-20(27)14-7-9-15(22)10-8-14/h3-10,13H,2,11-12H2,1H3,(H,24,26)(H,23,25,27).
What are the key properties of N-[4-[3-(2-ethoxyanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzamide?
N-[4-[3-(2-ethoxyanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzamide has a molecular weight of 413.47 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-ethoxyanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 42208585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).