2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide

C28H31N3O2S — CID 46863035

IUPAC2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide
SMILESCn1c(CC(=O)Nc2ccc(Oc3ccccc3)cc2)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H31N3O2S/c1-31-23(18-34-27(31)30-28-15-19-11-20(16-28)13-21(12-19)17-28)14-26(32)29-22-7-9-25(10-8-22)33-24-5-3-2-4-6-24/h2-10,18-21H,11-17H2,1H3,(H,29,32)/b30-27-
InChIKeyVSPVOXNVIZUVHJ-IKPAITLHSA-N
MW473.64 g/mol
LogP5.93
Rot. Bonds6

About 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide

2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 46863035) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide
PubChem CID46863035
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC Name2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide
SMILESCn1c(CC(=O)Nc2ccc(Oc3ccccc3)cc2)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H31N3O2S/c1-31-23(18-34-27(31)30-28-15-19-11-20(16-28)13-21(12-19)17-28)14-26(32)29-22-7-9-25(10-8-22)33-24-5-3-2-4-6-24/h2-10,18-21H,11-17H2,1H3,(H,29,32)/b30-27-
InChIKeyVSPVOXNVIZUVHJ-IKPAITLHSA-N
XLogP5.93
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide (CID 46863035) is 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide is Cn1c(CC(=O)Nc2ccc(Oc3ccccc3)cc2)cs/c1=N\C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is VSPVOXNVIZUVHJ-IKPAITLHSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-31-23(18-34-27(31)30-28-15-19-11-20(16-28)13-21(12-19)17-28)14-26(32)29-22-7-9-25(10-8-22)33-24-5-3-2-4-6-24/h2-10,18-21H,11-17H2,1H3,(H,29,32)/b30-27-.
What are the key properties of 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide?
2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 473.64 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 46863035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).