N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide

C22H28N2O2S — CID 167769199

IUPACN-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide
SMILESCC(C#N)CSc1ccccc1NC(=O)CC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H28N2O2S/c1-15(12-23)13-27-19-5-3-2-4-18(19)24-20(25)11-21-7-16-6-17(8-21)10-22(26,9-16)14-21/h2-5,15-17,26H,6-11,13-14H2,1H3,(H,24,25)
InChIKeyZYHGLRTVWFNRKK-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.60
Rot. Bonds6

About N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide

N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide (PubChem CID 167769199) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide.

Molecular Properties

Compound NameN-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide
PubChem CID167769199
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC NameN-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide
SMILESCC(C#N)CSc1ccccc1NC(=O)CC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H28N2O2S/c1-15(12-23)13-27-19-5-3-2-4-18(19)24-20(25)11-21-7-16-6-17(8-21)10-22(26,9-16)14-21/h2-5,15-17,26H,6-11,13-14H2,1H3,(H,24,25)
InChIKeyZYHGLRTVWFNRKK-UHFFFAOYSA-N
XLogP4.60
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538250
2-(3-hydroxy-1-adamantyl)-N-phenylacetamide
CID 18104229
N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 95327640
N-[4-[[2-(3-hydroxy-1-adamantyl)acetyl]amino]phenyl]-3-methylbutanamide
CID 42944699
N-(2,5-dimethylphenyl)-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetamide
CID 9034291
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 9270815
2-(3-hydroxy-1-adamantyl)-N-(2-hydroxy-4-methylphenyl)acetamide
CID 24540776
N-(2-fluorophenyl)-3-(3-hydroxy-1-adamantyl)propanamide
CID 158486688
2-(1-adamantyl)-N-(2-propan-2-ylphenyl)acetamide
CID 3951233
N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide
CID 86900806
2-(3-hydroxy-1-adamantyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 24544705
N-[3-[[2-(3-hydroxy-1-adamantyl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 42942168

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide?
The IUPAC name of N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide (CID 167769199) is N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide.
What is the SMILES notation for N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide?
The canonical SMILES for N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide is CC(C#N)CSc1ccccc1NC(=O)CC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide?
The InChIKey is ZYHGLRTVWFNRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-15(12-23)13-27-19-5-3-2-4-18(19)24-20(25)11-21-7-16-6-17(8-21)10-22(26,9-16)14-21/h2-5,15-17,26H,6-11,13-14H2,1H3,(H,24,25).
What are the key properties of N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide?
N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide has a molecular weight of 384.55 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide is sourced from PubChem (CID 167769199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).