N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylacetamide

C23H25N3O2S — CID 95092363

IUPACN-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylacetamide
SMILESCc1ccc([C@H](C)NC(=O)CSc2nccnc2Oc2ccccc2C)c(C)c1
InChIInChI=1S/C23H25N3O2S/c1-15-9-10-19(17(3)13-15)18(4)26-21(27)14-29-23-22(24-11-12-25-23)28-20-8-6-5-7-16(20)2/h5-13,18H,14H2,1-4H3,(H,26,27)/t18-/m0/s1
InChIKeyUCDWZRISGDTHCZ-SFHVURJKSA-N
MW407.54 g/mol
LogP5.16
Rot. Bonds7

About N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylacetamide

N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylacetamide (PubChem CID 95092363) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylacetamide
PubChem CID95092363
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylacetamide
SMILESCc1ccc([C@H](C)NC(=O)CSc2nccnc2Oc2ccccc2C)c(C)c1
InChIInChI=1S/C23H25N3O2S/c1-15-9-10-19(17(3)13-15)18(4)26-21(27)14-29-23-22(24-11-12-25-23)28-20-8-6-5-7-16(20)2/h5-13,18H,14H2,1-4H3,(H,26,27)/t18-/m0/s1
InChIKeyUCDWZRISGDTHCZ-SFHVURJKSA-N
XLogP5.16
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,4-dimethylphenyl)ethyl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylacetamide
CID 53130191
N-[1-(2,4-dimethylphenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 46771387
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 94018852
N-[1-(3-methoxyphenyl)ethyl]-2-(3-phenoxypyrazin-2-yl)sulfanylacetamide
CID 53130127
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 94843755
2-(2-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 17327655
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-naphthalen-1-yloxyacetamide
CID 92675059
2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113222453
N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
CID 92897245
(2S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-methylphenoxy)butanamide
CID 92682866
2-(2,4-dimethylphenyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 100749058
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide
CID 92897232

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylacetamide (CID 95092363) is N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylacetamide is Cc1ccc([C@H](C)NC(=O)CSc2nccnc2Oc2ccccc2C)c(C)c1.
What is the InChIKey of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylacetamide?
The InChIKey is UCDWZRISGDTHCZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-15-9-10-19(17(3)13-15)18(4)26-21(27)14-29-23-22(24-11-12-25-23)28-20-8-6-5-7-16(20)2/h5-13,18H,14H2,1-4H3,(H,26,27)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylacetamide?
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylacetamide has a molecular weight of 407.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylacetamide is sourced from PubChem (CID 95092363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).