N-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide

C22H21N3O3S — CID 7537364

IUPACN-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
SMILESCCSc1nc(C)cc(O[C@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)n1
InChIInChI=1S/C22H21N3O3S/c1-3-29-22-23-15(2)14-18(24-22)28-21(19(26)16-10-6-4-7-11-16)25-20(27)17-12-8-5-9-13-17/h4-14,21H,3H2,1-2H3,(H,25,27)/t21-/m0/s1
InChIKeyLXGPKWRFZAAVLC-NRFANRHFSA-N
MW407.50 g/mol
LogP3.91
Rot. Bonds8

About N-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide

N-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide (PubChem CID 7537364) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
PubChem CID7537364
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
SMILESCCSc1nc(C)cc(O[C@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)n1
InChIInChI=1S/C22H21N3O3S/c1-3-29-22-23-15(2)14-18(24-22)28-21(19(26)16-10-6-4-7-11-16)25-20(27)17-12-8-5-9-13-17/h4-14,21H,3H2,1-2H3,(H,25,27)/t21-/m0/s1
InChIKeyLXGPKWRFZAAVLC-NRFANRHFSA-N
XLogP3.91
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.91
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-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
CID 4215260
N-[1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
CID 3554195
N-[(1S)-1-(2-ethylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
CID 980368
4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide
CID 3404157
N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 741406
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-one
CID 62306177
N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 7114834
N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 25286537
N-[(1S)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 25286534
N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide
CID 664776
2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid
CID 70198672
(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid
CID 94218923

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide?
The IUPAC name of N-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide (CID 7537364) is N-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide.
What is the SMILES notation for N-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide?
The canonical SMILES for N-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide is CCSc1nc(C)cc(O[C@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)n1.
What is the InChIKey of N-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide?
The InChIKey is LXGPKWRFZAAVLC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-3-29-22-23-15(2)14-18(24-22)28-21(19(26)16-10-6-4-7-11-16)25-20(27)17-12-8-5-9-13-17/h4-14,21H,3H2,1-2H3,(H,25,27)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide?
N-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide has a molecular weight of 407.50 g/mol, XLogP of 3.91, 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-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide is sourced from PubChem (CID 7537364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).