N-(1-adamantyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide

C21H26N4O2S — CID 7613671

IUPACN-(1-adamantyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
SMILESCC1(C)C(C#N)=C(SCC(=O)NC23CC4CC(CC(C4)C2)C3)NC(=O)[C@@H]1C#N
InChIInChI=1S/C21H26N4O2S/c1-20(2)15(9-22)18(27)24-19(16(20)10-23)28-11-17(26)25-21-6-12-3-13(7-21)5-14(4-12)8-21/h12-15H,3-8,11H2,1-2H3,(H,24,27)(H,25,26)/t12?,13?,14?,15-,21?/m0/s1
InChIKeyVTHHTQRIDIJRRB-BPQCLDNESA-N
MW398.53 g/mol
LogP2.84
Rot. Bonds4

About N-(1-adamantyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide

N-(1-adamantyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide (PubChem CID 7613671) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
PubChem CID7613671
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC NameN-(1-adamantyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
SMILESCC1(C)C(C#N)=C(SCC(=O)NC23CC4CC(CC(C4)C2)C3)NC(=O)[C@@H]1C#N
InChIInChI=1S/C21H26N4O2S/c1-20(2)15(9-22)18(27)24-19(16(20)10-23)28-11-17(26)25-21-6-12-3-13(7-21)5-14(4-12)8-21/h12-15H,3-8,11H2,1-2H3,(H,24,27)(H,25,26)/t12?,13?,14?,15-,21?/m0/s1
InChIKeyVTHHTQRIDIJRRB-BPQCLDNESA-N
XLogP2.84
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7613641
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(2R)-heptan-2-yl]acetamide
CID 8807084
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7613760
N'-[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]benzohydrazide
CID 7613983
N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7613685
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7613791
2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7613767
2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 8806834
N-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7637290
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 8679269
(3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
CID 7637009
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 40917707

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide (CID 7613671) is N-(1-adamantyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide is CC1(C)C(C#N)=C(SCC(=O)NC23CC4CC(CC(C4)C2)C3)NC(=O)[C@@H]1C#N.
What is the InChIKey of N-(1-adamantyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
The InChIKey is VTHHTQRIDIJRRB-BPQCLDNESA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-20(2)15(9-22)18(27)24-19(16(20)10-23)28-11-17(26)25-21-6-12-3-13(7-21)5-14(4-12)8-21/h12-15H,3-8,11H2,1-2H3,(H,24,27)(H,25,26)/t12?,13?,14?,15-,21?/m0/s1.
What are the key properties of N-(1-adamantyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
N-(1-adamantyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide has a molecular weight of 398.53 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 7613671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).