2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide

C21H21N5OS — CID 17438457

IUPAC2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C21H21N5OS/c1-15-9-16(2)24-21(19(15)10-22)28-14-20(27)25(3)12-17-11-23-26(13-17)18-7-5-4-6-8-18/h4-9,11,13H,12,14H2,1-3H3
InChIKeyWNPUDJCJCRCYMJ-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.51
Rot. Bonds6

About 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide (PubChem CID 17438457) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
PubChem CID17438457
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C21H21N5OS/c1-15-9-16(2)24-21(19(15)10-22)28-14-20(27)25(3)12-17-11-23-26(13-17)18-7-5-4-6-8-18/h4-9,11,13H,12,14H2,1-3H3
InChIKeyWNPUDJCJCRCYMJ-UHFFFAOYSA-N
XLogP3.51
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide with MolForge

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Related Compounds

N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6862341
2-(6-Pyridin-4-ylpyridazin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 7162441
13-(4-Methyl-1,3-thiazol-2-yl)-15-pyridazin-3-yl-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 44290851
13-(4-Methyl-1,3-thiazol-2-yl)-15-pyridazin-4-yl-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 44290852
15-(1-Methylpyrazol-3-yl)-13-(4-methyl-1,3-thiazol-2-yl)-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 44290875
2-(6-Pyridin-3-ylpyridazin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 7207376
2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N-(4-cyano-2-phenylpyrazol-3-yl)acetamide
CID 2816571
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-pyridin-2-ylsulfanylacetamide
CID 46943537
N-[4-(4-methyl-1,3-thiazol-2-yl)-1-(2-pyrazol-1-ylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 14426403
2-{[(3R,6R)-6-methyl-1-{[2-(1-methyl-1H-pyrazol-4-yl)phenyl]carbonyl}piperidin-3-yl]sulfanyl}pyridine-4-carbonitrile
CID 118167430
2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]sulfanyl}-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 1357046
2-[2-(3,5-Dimethylpyrazolyl)-2-oxoethylthio]-5,6-dimethylpyridine-3-carbonitri le
CID 716239

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide (CID 17438457) is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide is Cc1cc(C)c(C#N)c(SCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)n1.
What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
The InChIKey is WNPUDJCJCRCYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-15-9-16(2)24-21(19(15)10-22)28-14-20(27)25(3)12-17-11-23-26(13-17)18-7-5-4-6-8-18/h4-9,11,13H,12,14H2,1-3H3.
What are the key properties of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide has a molecular weight of 391.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 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-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 17438457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).