N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(4-methylsulfinylphenyl)benzamide;hydrochloride

C25H22ClFN4O3S2 — CID 22318083

IUPACN-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(4-methylsulfinylphenyl)benzamide;hydrochloride
SMILESCS(=O)c1ccc(N(CC(=O)Nc2ccc(-c3csc(N)n3)cc2)C(=O)c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C25H21FN4O3S2.ClH/c1-35(33)21-12-10-20(11-13-21)30(24(32)17-2-6-18(26)7-3-17)14-23(31)28-19-8-4-16(5-9-19)22-15-34-25(27)29-22;/h2-13,15H,14H2,1H3,(H2,27,29)(H,28,31);1H
InChIKeyBUZWRXKZFBVWIH-UHFFFAOYSA-N
MW545.06 g/mol
LogP4.98
Rot. Bonds7

About N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(4-methylsulfinylphenyl)benzamide;hydrochloride

N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(4-methylsulfinylphenyl)benzamide;hydrochloride (PubChem CID 22318083) has the molecular formula C25H22ClFN4O3S2 and a molecular weight of 545.06 g/mol. Its IUPAC name is N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(4-methylsulfinylphenyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(4-methylsulfinylphenyl)benzamide;hydrochloride
PubChem CID22318083
Molecular FormulaC25H22ClFN4O3S2
Molecular Weight545.06 g/mol
Exact Mass544.08
IUPAC NameN-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(4-methylsulfinylphenyl)benzamide;hydrochloride
SMILESCS(=O)c1ccc(N(CC(=O)Nc2ccc(-c3csc(N)n3)cc2)C(=O)c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C25H21FN4O3S2.ClH/c1-35(33)21-12-10-20(11-13-21)30(24(32)17-2-6-18(26)7-3-17)14-23(31)28-19-8-4-16(5-9-19)22-15-34-25(27)29-22;/h2-13,15H,14H2,1H3,(H2,27,29)(H,28,31);1H
InChIKeyBUZWRXKZFBVWIH-UHFFFAOYSA-N
XLogP4.98
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.06
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 10118692
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]propanamide
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CID 5272445
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N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4544119
2-[4-(2-amino-1,3-thiazol-4-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 28856284
ethyl 4-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113178882
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-1,1-dioxothiane-4-carboxamide;hydrochloride
CID 10325222

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(4-methylsulfinylphenyl)benzamide;hydrochloride?
The IUPAC name of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(4-methylsulfinylphenyl)benzamide;hydrochloride (CID 22318083) is N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(4-methylsulfinylphenyl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(4-methylsulfinylphenyl)benzamide;hydrochloride?
The canonical SMILES for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(4-methylsulfinylphenyl)benzamide;hydrochloride is CS(=O)c1ccc(N(CC(=O)Nc2ccc(-c3csc(N)n3)cc2)C(=O)c2ccc(F)cc2)cc1.Cl.
What is the InChIKey of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(4-methylsulfinylphenyl)benzamide;hydrochloride?
The InChIKey is BUZWRXKZFBVWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S2.ClH/c1-35(33)21-12-10-20(11-13-21)30(24(32)17-2-6-18(26)7-3-17)14-23(31)28-19-8-4-16(5-9-19)22-15-34-25(27)29-22;/h2-13,15H,14H2,1H3,(H2,27,29)(H,28,31);1H.
What are the key properties of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(4-methylsulfinylphenyl)benzamide;hydrochloride?
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(4-methylsulfinylphenyl)benzamide;hydrochloride has a molecular weight of 545.06 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(4-methylsulfinylphenyl)benzamide;hydrochloride is sourced from PubChem (CID 22318083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).