N-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide

C28H34N4O2S — CID 46360493

IUPACN-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
SMILESCC(NC(=O)CS(=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H34N4O2S/c1-20(28-14-21-11-22(15-28)13-23(12-21)16-28)30-26(33)19-35(34)18-24-17-29-32(25-7-3-2-4-8-25)27(24)31-9-5-6-10-31/h2-10,17,20-23H,11-16,18-19H2,1H3,(H,30,33)
InChIKeyOHSKBZOBQNCADQ-UHFFFAOYSA-N
MW490.67 g/mol
LogP4.63
Rot. Bonds8

About N-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide

N-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide (PubChem CID 46360493) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
PubChem CID46360493
Molecular FormulaC28H34N4O2S
Molecular Weight490.67 g/mol
Exact Mass490.24
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
SMILESCC(NC(=O)CS(=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H34N4O2S/c1-20(28-14-21-11-22(15-28)13-23(12-21)16-28)30-26(33)19-35(34)18-24-17-29-32(25-7-3-2-4-8-25)27(24)31-9-5-6-10-31/h2-10,17,20-23H,11-16,18-19H2,1H3,(H,30,33)
InChIKeyOHSKBZOBQNCADQ-UHFFFAOYSA-N
XLogP4.63
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide (CID 46360493) is N-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide is CC(NC(=O)CS(=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide?
The InChIKey is OHSKBZOBQNCADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-20(28-14-21-11-22(15-28)13-23(12-21)16-28)30-26(33)19-35(34)18-24-17-29-32(25-7-3-2-4-8-25)27(24)31-9-5-6-10-31/h2-10,17,20-23H,11-16,18-19H2,1H3,(H,30,33).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide?
N-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide has a molecular weight of 490.67 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide is sourced from PubChem (CID 46360493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).