N-[4-[2-(3-benzyl-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide

C26H22FN3O3S — CID 55719652

IUPACN-[4-[2-(3-benzyl-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
SMILESCOc1ccc(NC(=O)Cc2csc(NC(=O)c3ccccc3F)n2)cc1Cc1ccccc1
InChIInChI=1S/C26H22FN3O3S/c1-33-23-12-11-19(14-18(23)13-17-7-3-2-4-8-17)28-24(31)15-20-16-34-26(29-20)30-25(32)21-9-5-6-10-22(21)27/h2-12,14,16H,13,15H2,1H3,(H,28,31)(H,29,30,32)
InChIKeyKCRIBSDYHPYEPW-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.32
Rot. Bonds8

About N-[4-[2-(3-benzyl-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide

N-[4-[2-(3-benzyl-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide (PubChem CID 55719652) has the molecular formula C26H22FN3O3S and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[4-[2-(3-benzyl-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(3-benzyl-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
PubChem CID55719652
Molecular FormulaC26H22FN3O3S
Molecular Weight475.55 g/mol
Exact Mass475.14
IUPAC NameN-[4-[2-(3-benzyl-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
SMILESCOc1ccc(NC(=O)Cc2csc(NC(=O)c3ccccc3F)n2)cc1Cc1ccccc1
InChIInChI=1S/C26H22FN3O3S/c1-33-23-12-11-19(14-18(23)13-17-7-3-2-4-8-17)28-24(31)15-20-16-34-26(29-20)30-25(32)21-9-5-6-10-22(21)27/h2-12,14,16H,13,15H2,1H3,(H,28,31)(H,29,30,32)
InChIKeyKCRIBSDYHPYEPW-UHFFFAOYSA-N
XLogP5.32
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-[3-(difluoromethoxy)-4-methoxyanilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 55706929
N-(3-benzyl-4-methoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 36591038
2-fluoro-N-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 55704463
N-[4-[2-(4-bromoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 55704203
2-(2-benzyl-1,3-thiazol-4-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 39896236
N-[4-(2-anilino-2-oxoethyl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18568007
N-(3-benzyl-4-methoxyphenyl)-2-(3-fluorophenyl)acetamide
CID 24571190
N-[4-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55796754
N-(3-benzyl-4-methoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 27038651
2-fluoro-N-[4-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 55719953
N-[4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
CID 46488414
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 41229313

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-benzyl-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[4-[2-(3-benzyl-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide (CID 55719652) is N-[4-[2-(3-benzyl-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[2-(3-benzyl-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[2-(3-benzyl-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide is COc1ccc(NC(=O)Cc2csc(NC(=O)c3ccccc3F)n2)cc1Cc1ccccc1.
What is the InChIKey of N-[4-[2-(3-benzyl-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?
The InChIKey is KCRIBSDYHPYEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3S/c1-33-23-12-11-19(14-18(23)13-17-7-3-2-4-8-17)28-24(31)15-20-16-34-26(29-20)30-25(32)21-9-5-6-10-22(21)27/h2-12,14,16H,13,15H2,1H3,(H,28,31)(H,29,30,32).
What are the key properties of N-[4-[2-(3-benzyl-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?
N-[4-[2-(3-benzyl-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide has a molecular weight of 475.55 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-benzyl-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 55719652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).