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

C20H21N3O3S — CID 18091492

IUPAC2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)C(C)Sc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C20H21N3O3S/c1-12-17(13(2)24)9-16(10-21)20(23-12)27-14(3)19(25)22-11-15-7-5-6-8-18(15)26-4/h5-9,14H,11H2,1-4H3,(H,22,25)
InChIKeyOBEDDZIILTWJKS-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.27
Rot. Bonds7

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

2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 18091492) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID18091492
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)C(C)Sc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C20H21N3O3S/c1-12-17(13(2)24)9-16(10-21)20(23-12)27-14(3)19(25)22-11-15-7-5-6-8-18(15)26-4/h5-9,14H,11H2,1-4H3,(H,22,25)
InChIKeyOBEDDZIILTWJKS-UHFFFAOYSA-N
XLogP3.27
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-prop-2-enylpropanamide
CID 18091488
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide
CID 18171734
N-[(2-methoxyphenyl)methyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 78667490
N-[(2-methoxyphenyl)methyl]-2-pyrimidin-2-ylsulfanylpropanamide
CID 51234035
5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 18171736
5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile
CID 912275
ethyl 6-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate
CID 43015227
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 8959734
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 6546874
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 46620892
N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 55417120

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 18091492) is 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CNC(=O)C(C)Sc1nc(C)c(C(C)=O)cc1C#N.
What is the InChIKey of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is OBEDDZIILTWJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-12-17(13(2)24)9-16(10-21)20(23-12)27-14(3)19(25)22-11-15-7-5-6-8-18(15)26-4/h5-9,14H,11H2,1-4H3,(H,22,25).
What are the key properties of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide?
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 383.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 18091492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).