N-[(1S)-1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide

C21H19N3O3S — CID 980368

IUPACN-[(1S)-1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
SMILESCCSc1nccc(O[C@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)n1
InChIInChI=1S/C21H19N3O3S/c1-2-28-21-22-14-13-17(23-21)27-20(18(25)15-9-5-3-6-10-15)24-19(26)16-11-7-4-8-12-16/h3-14,20H,2H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeySTYAURRAQKKZHI-FQEVSTJZSA-N
MW393.47 g/mol
LogP3.61
Rot. Bonds8

About N-[(1S)-1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide

N-[(1S)-1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide (PubChem CID 980368) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[(1S)-1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
PubChem CID980368
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[(1S)-1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
SMILESCCSc1nccc(O[C@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)n1
InChIInChI=1S/C21H19N3O3S/c1-2-28-21-22-14-13-17(23-21)27-20(18(25)15-9-5-3-6-10-15)24-19(26)16-11-7-4-8-12-16/h3-14,20H,2H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeySTYAURRAQKKZHI-FQEVSTJZSA-N
XLogP3.61
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
CID 3554195
N-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
CID 7537364
N-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
CID 4215260
N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide
CID 99670539
N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 13129547
N-[1-(propanoylamino)ethyl]benzamide
CID 123943700
N-(1-benzamido-2-oxo-2-phenylethyl)benzamide
CID 1101094
N-(1-methoxypropyl)benzamide
CID 102478557
N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 8927054
N-[1-(ethylamino)-1,3-dioxo-3-phenylpropan-2-yl]benzamide
CID 131862132
N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]benzamide
CID 173402409
S-ethyl 3-benzamido-3-phenylpropanethioate
CID 11758800

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide?
The IUPAC name of N-[(1S)-1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide (CID 980368) is N-[(1S)-1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide.
What is the SMILES notation for N-[(1S)-1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide?
The canonical SMILES for N-[(1S)-1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide is CCSc1nccc(O[C@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)n1.
What is the InChIKey of N-[(1S)-1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide?
The InChIKey is STYAURRAQKKZHI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-2-28-21-22-14-13-17(23-21)27-20(18(25)15-9-5-3-6-10-15)24-19(26)16-11-7-4-8-12-16/h3-14,20H,2H2,1H3,(H,24,26)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide?
N-[(1S)-1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide has a molecular weight of 393.47 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide is sourced from PubChem (CID 980368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).