2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

C20H22N4O2S — CID 31235022

IUPAC2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C20H22N4O2S/c1-14-11-15(2)22-20(18(14)12-21)27-13-19(25)23-16-3-5-17(6-4-16)24-7-9-26-10-8-24/h3-6,11H,7-10,13H2,1-2H3,(H,23,25)
InChIKeyVQRFKBDDKKJHKL-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.14
Rot. Bonds5

About 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 31235022) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID31235022
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C20H22N4O2S/c1-14-11-15(2)22-20(18(14)12-21)27-13-19(25)23-16-3-5-17(6-4-16)24-7-9-26-10-8-24/h3-6,11H,7-10,13H2,1-2H3,(H,23,25)
InChIKeyVQRFKBDDKKJHKL-UHFFFAOYSA-N
XLogP3.14
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
CID 2393766
N-(4-acetylphenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
CID 609573
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2380584
methyl 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 1117459
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 38467006
4,6-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyridine-3-carbonitrile
CID 703070
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 3207601
N-(4-morpholin-4-ylphenyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7751943
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-iodophenyl)acetamide
CID 41432808
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 690403
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 40552208
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 17445606

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 31235022) is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is VQRFKBDDKKJHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-14-11-15(2)22-20(18(14)12-21)27-13-19(25)23-16-3-5-17(6-4-16)24-7-9-26-10-8-24/h3-6,11H,7-10,13H2,1-2H3,(H,23,25).
What are the key properties of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 382.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 31235022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).