2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide

C26H31N3O2S — CID 34425861

IUPAC2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C26H31N3O2S/c30-24(14-26-11-19-8-20(12-26)10-21(9-19)13-26)28-16-25(31)29-22-3-5-23(6-4-22)32-17-18-2-1-7-27-15-18/h1-7,15,19-21H,8-14,16-17H2,(H,28,30)(H,29,31)
InChIKeyNRVMQELCTCNXON-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.04
Rot. Bonds8

About 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide

2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide (PubChem CID 34425861) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide
PubChem CID34425861
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C26H31N3O2S/c30-24(14-26-11-19-8-20(12-26)10-21(9-19)13-26)28-16-25(31)29-22-3-5-23(6-4-22)32-17-18-2-1-7-27-15-18/h1-7,15,19-21H,8-14,16-17H2,(H,28,30)(H,29,31)
InChIKeyNRVMQELCTCNXON-UHFFFAOYSA-N
XLogP5.04
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-adamantyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]acetamide
CID 35512081
2-cyclohexyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 36542331
3-phenyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 36542434
2-(1-adamantyl)-N-[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]ethyl]acetamide
CID 35151780
4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 63309430
2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide
CID 38404079
N-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]-2-methoxyphenyl]pyridine-3-carboxamide
CID 55653506
N-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-2-methylpropanamide
CID 42123413
5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyrazine-2-carboxamide
CID 24644970
2-propylsulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 60572265
4-hydroxy-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 119838684
(2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 79024068

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide (CID 34425861) is 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)Nc1ccc(SCc2cccnc2)cc1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide?
The InChIKey is NRVMQELCTCNXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c30-24(14-26-11-19-8-20(12-26)10-21(9-19)13-26)28-16-25(31)29-22-3-5-23(6-4-22)32-17-18-2-1-7-27-15-18/h1-7,15,19-21H,8-14,16-17H2,(H,28,30)(H,29,31).
What are the key properties of 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide?
2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide has a molecular weight of 449.62 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide is sourced from PubChem (CID 34425861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).