2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

C22H22FN3O3S2 — CID 16899152

IUPAC2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H22FN3O3S2/c1-29-19-8-2-15(3-9-19)10-11-24-20(27)12-18-13-30-22(26-18)31-14-21(28)25-17-6-4-16(23)5-7-17/h2-9,13H,10-12,14H2,1H3,(H,24,27)(H,25,28)
InChIKeyDKDNUPXDPRRLCJ-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.92
Rot. Bonds10

About 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 16899152) has the molecular formula C22H22FN3O3S2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID16899152
Molecular FormulaC22H22FN3O3S2
Molecular Weight459.57 g/mol
Exact Mass459.11
IUPAC Name2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H22FN3O3S2/c1-29-19-8-2-15(3-9-19)10-11-24-20(27)12-18-13-30-22(26-18)31-14-21(28)25-17-6-4-16(23)5-7-17/h2-9,13H,10-12,14H2,1H3,(H,24,27)(H,25,28)
InChIKeyDKDNUPXDPRRLCJ-UHFFFAOYSA-N
XLogP3.92
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 16898863
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 16899127
N-ethyl-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16898975
N-[2-(3-methoxyphenyl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899507
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 16898722
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(2-phenylethyl)acetamide
CID 16898720
2-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 16899362
2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 16898946
N-(4-methoxyphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899465
2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 16900678
N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900302
N-[2-(4-fluorophenyl)ethyl]-N'-(4-methoxyphenyl)propanediamide
CID 108948446

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 16899152) is 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is DKDNUPXDPRRLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S2/c1-29-19-8-2-15(3-9-19)10-11-24-20(27)12-18-13-30-22(26-18)31-14-21(28)25-17-6-4-16(23)5-7-17/h2-9,13H,10-12,14H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 459.57 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 16899152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).