N-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C18H22N4O2S — CID 37466921

IUPACN-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCC(=O)Nc1cccc([C@H](C)NC(=O)CSc2nc(C)cc(C)n2)c1
InChIInChI=1S/C18H22N4O2S/c1-11-8-12(2)20-18(19-11)25-10-17(24)21-13(3)15-6-5-7-16(9-15)22-14(4)23/h5-9,13H,10H2,1-4H3,(H,21,24)(H,22,23)/t13-/m0/s1
InChIKeyLTWWNLHZOCVAKB-ZDUSSCGKSA-N
MW358.47 g/mol
LogP3.02
Rot. Bonds6

About N-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 37466921) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is N-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID37466921
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC NameN-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCC(=O)Nc1cccc([C@H](C)NC(=O)CSc2nc(C)cc(C)n2)c1
InChIInChI=1S/C18H22N4O2S/c1-11-8-12(2)20-18(19-11)25-10-17(24)21-13(3)15-6-5-7-16(9-15)22-14(4)23/h5-9,13H,10H2,1-4H3,(H,21,24)(H,22,23)/t13-/m0/s1
InChIKeyLTWWNLHZOCVAKB-ZDUSSCGKSA-N
XLogP3.02
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 16560439
N-[1-(3-acetamidophenyl)ethyl]-3-oxobutanamide
CID 54880254
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 701583
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2192131
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2192132
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 42990207
N-[1-(3-acetamidophenyl)ethyl]-3-aminobutanamide
CID 54880253
(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid
CID 94218923
2-[2-[1-(3-acetamidophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46580526
N-[1-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4875335
potassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 44889725
methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 1087819

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 37466921) is N-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is CC(=O)Nc1cccc([C@H](C)NC(=O)CSc2nc(C)cc(C)n2)c1.
What is the InChIKey of N-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is LTWWNLHZOCVAKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-11-8-12(2)20-18(19-11)25-10-17(24)21-13(3)15-6-5-7-16(9-15)22-14(4)23/h5-9,13H,10H2,1-4H3,(H,21,24)(H,22,23)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 358.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 37466921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).