N-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide

C21H18ClF2N3O2S — CID 42353957

IUPACN-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)Nc1ncc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C21H18ClF2N3O2S/c22-14-4-1-3-13(9-14)10-16-12-26-21(30-16)27-19(28)5-2-8-25-20(29)17-7-6-15(23)11-18(17)24/h1,3-4,6-7,9,11-12H,2,5,8,10H2,(H,25,29)(H,26,27,28)
InChIKeyCXXWGOZCZFJVJU-UHFFFAOYSA-N
MW449.91 g/mol
LogP4.81
Rot. Bonds8

About N-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide

N-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide (PubChem CID 42353957) has the molecular formula C21H18ClF2N3O2S and a molecular weight of 449.91 g/mol. Its IUPAC name is N-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide
PubChem CID42353957
Molecular FormulaC21H18ClF2N3O2S
Molecular Weight449.91 g/mol
Exact Mass449.08
IUPAC NameN-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)Nc1ncc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C21H18ClF2N3O2S/c22-14-4-1-3-13(9-14)10-16-12-26-21(30-16)27-19(28)5-2-8-25-20(29)17-7-6-15(23)11-18(17)24/h1,3-4,6-7,9,11-12H,2,5,8,10H2,(H,25,29)(H,26,27,28)
InChIKeyCXXWGOZCZFJVJU-UHFFFAOYSA-N
XLogP4.81
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-chloroanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30449515
2,4-difluoro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 7535959
7-amino-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]heptanamide
CID 119719234
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide
CID 42027543
2-(3-fluorophenyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 39221992
N-[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 51192847
2,4-difluoro-N-[4-oxo-4-(pyridin-2-ylamino)butyl]benzamide
CID 51312310
5-bromo-N-[2-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide
CID 42353416
N-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide
CID 26708433
2,4-difluoro-N-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]benzamide
CID 46424834
2,4-difluoro-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 46535749
N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide
CID 119438363

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide (CID 42353957) is N-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide is O=C(CCCNC(=O)c1ccc(F)cc1F)Nc1ncc(Cc2cccc(Cl)c2)s1.
What is the InChIKey of N-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide?
The InChIKey is CXXWGOZCZFJVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O2S/c22-14-4-1-3-13(9-14)10-16-12-26-21(30-16)27-19(28)5-2-8-25-20(29)17-7-6-15(23)11-18(17)24/h1,3-4,6-7,9,11-12H,2,5,8,10H2,(H,25,29)(H,26,27,28).
What are the key properties of N-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide?
N-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide has a molecular weight of 449.91 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide is sourced from PubChem (CID 42353957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).