N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide

C16H21N3OS — CID 134037048

IUPACN-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCc1cccc(CSCC(=O)N(C)Cc2cnn(C)c2)c1
InChIInChI=1S/C16H21N3OS/c1-13-5-4-6-14(7-13)11-21-12-16(20)18(2)9-15-8-17-19(3)10-15/h4-8,10H,9,11-12H2,1-3H3
InChIKeyYRWUXJNOWQMSCV-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.62
Rot. Bonds6

About N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide

N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 134037048) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
PubChem CID134037048
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCc1cccc(CSCC(=O)N(C)Cc2cnn(C)c2)c1
InChIInChI=1S/C16H21N3OS/c1-13-5-4-6-14(7-13)11-21-12-16(20)18(2)9-15-8-17-19(3)10-15/h4-8,10H,9,11-12H2,1-3H3
InChIKeyYRWUXJNOWQMSCV-UHFFFAOYSA-N
XLogP2.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 64512383
3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 60989313
N-[(1-hydroxycyclopentyl)methyl]-N-methyl-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 115759947
2-(2,5-dimethylphenoxy)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 134037059
1-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103023672
2-hydroxy-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 82125717
N-(2,6-dichlorophenyl)-2-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetamide
CID 27807243
N-methyl-2-(4-methylphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 17376901
methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate
CID 115174419
N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 137294316
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 60703151
2-cyano-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 61442217

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide (CID 134037048) is N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide is Cc1cccc(CSCC(=O)N(C)Cc2cnn(C)c2)c1.
What is the InChIKey of N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is YRWUXJNOWQMSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-13-5-4-6-14(7-13)11-21-12-16(20)18(2)9-15-8-17-19(3)10-15/h4-8,10H,9,11-12H2,1-3H3.
What are the key properties of N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 303.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 134037048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).