N-[3-[(4-acetamidophenoxy)methyl]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C23H24N4O3S — CID 134433613

IUPACN-[3-[(4-acetamidophenoxy)methyl]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCC(=O)Nc1ccc(OCc2cccc(NC(=O)CSc3nc(C)cc(C)n3)c2)cc1
InChIInChI=1S/C23H24N4O3S/c1-15-11-16(2)25-23(24-15)31-14-22(29)27-20-6-4-5-18(12-20)13-30-21-9-7-19(8-10-21)26-17(3)28/h4-12H,13-14H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyOSYRABQWDZGLQR-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.36
Rot. Bonds8

About N-[3-[(4-acetamidophenoxy)methyl]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[3-[(4-acetamidophenoxy)methyl]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 134433613) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[3-[(4-acetamidophenoxy)methyl]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-[(4-acetamidophenoxy)methyl]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID134433613
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC NameN-[3-[(4-acetamidophenoxy)methyl]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCC(=O)Nc1ccc(OCc2cccc(NC(=O)CSc3nc(C)cc(C)n3)c2)cc1
InChIInChI=1S/C23H24N4O3S/c1-15-11-16(2)25-23(24-15)31-14-22(29)27-20-6-4-5-18(12-20)13-30-21-9-7-19(8-10-21)26-17(3)28/h4-12H,13-14H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyOSYRABQWDZGLQR-UHFFFAOYSA-N
XLogP4.36
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-acetamidophenoxy)methyl]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[3-[(4-acetamidophenoxy)methyl]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 134433613) is N-[3-[(4-acetamidophenoxy)methyl]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[3-[(4-acetamidophenoxy)methyl]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[3-[(4-acetamidophenoxy)methyl]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is CC(=O)Nc1ccc(OCc2cccc(NC(=O)CSc3nc(C)cc(C)n3)c2)cc1.
What is the InChIKey of N-[3-[(4-acetamidophenoxy)methyl]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is OSYRABQWDZGLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-15-11-16(2)25-23(24-15)31-14-22(29)27-20-6-4-5-18(12-20)13-30-21-9-7-19(8-10-21)26-17(3)28/h4-12H,13-14H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of N-[3-[(4-acetamidophenoxy)methyl]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[3-[(4-acetamidophenoxy)methyl]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 436.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-acetamidophenoxy)methyl]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 134433613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).