(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide

C23H28N4O3S — CID 39806627

IUPAC(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide
SMILESCC(=O)c1cc(C#N)c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc1C
InChIInChI=1S/C23H28N4O3S/c1-12-19(13(2)28)7-18(11-24)21(25-12)31-14(3)20(29)26-22(30)27-23-8-15-4-16(9-23)6-17(5-15)10-23/h7,14-17H,4-6,8-10H2,1-3H3,(H2,26,27,29,30)/t14-,15?,16?,17?,23?/m1/s1
InChIKeyLNKVVRRTPUKCNG-KWJFTMPMSA-N
MW440.57 g/mol
LogP3.74
Rot. Bonds5

About (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide

(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide (PubChem CID 39806627) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide
PubChem CID39806627
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide
SMILESCC(=O)c1cc(C#N)c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc1C
InChIInChI=1S/C23H28N4O3S/c1-12-19(13(2)28)7-18(11-24)21(25-12)31-14(3)20(29)26-22(30)27-23-8-15-4-16(9-23)6-17(5-15)10-23/h7,14-17H,4-6,8-10H2,1-3H3,(H2,26,27,29,30)/t14-,15?,16?,17?,23?/m1/s1
InChIKeyLNKVVRRTPUKCNG-KWJFTMPMSA-N
XLogP3.74
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-prop-2-enylpropanamide
CID 18091488
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide
CID 18171734
(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 30929664
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 18091492
(2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 39795457
(2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9055729
(2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide
CID 31587532
ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate
CID 8602768
5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 18171736
N-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 43027459
2-amino-5-cyano-6-[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 55369093
N-(1-adamantylcarbamoyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112771192

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide (CID 39806627) is (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide is CC(=O)c1cc(C#N)c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc1C.
What is the InChIKey of (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide?
The InChIKey is LNKVVRRTPUKCNG-KWJFTMPMSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-12-19(13(2)28)7-18(11-24)21(25-12)31-14(3)20(29)26-22(30)27-23-8-15-4-16(9-23)6-17(5-15)10-23/h7,14-17H,4-6,8-10H2,1-3H3,(H2,26,27,29,30)/t14-,15?,16?,17?,23?/m1/s1.
What are the key properties of (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide?
(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide has a molecular weight of 440.57 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide is sourced from PubChem (CID 39806627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).