2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

C23H29N3O3S — CID 24980897

IUPAC2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1ccc(C)c(SCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C23H29N3O3S/c1-17-4-5-18(2)21(14-17)30-16-23(28)25(3)15-22(27)24-19-6-8-20(9-7-19)26-10-12-29-13-11-26/h4-9,14H,10-13,15-16H2,1-3H3,(H,24,27)
InChIKeyUIDZBLFUFPTWCQ-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.33
Rot. Bonds7

About 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 24980897) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID24980897
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1ccc(C)c(SCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C23H29N3O3S/c1-17-4-5-18(2)21(14-17)30-16-23(28)25(3)15-22(27)24-19-6-8-20(9-7-19)26-10-12-29-13-11-26/h4-9,14H,10-13,15-16H2,1-3H3,(H,24,27)
InChIKeyUIDZBLFUFPTWCQ-UHFFFAOYSA-N
XLogP3.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 24980897) is 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is Cc1ccc(C)c(SCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is UIDZBLFUFPTWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-17-4-5-18(2)21(14-17)30-16-23(28)25(3)15-22(27)24-19-6-8-20(9-7-19)26-10-12-29-13-11-26/h4-9,14H,10-13,15-16H2,1-3H3,(H,24,27).
What are the key properties of 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 427.57 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 24980897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).