N-[2-methyl-3-(methylsulfanylmethyl)phenyl]-4-(4-methylpyrazol-1-yl)benzamide

C20H21N3OS — CID 99405717

IUPACN-[2-methyl-3-(methylsulfanylmethyl)phenyl]-4-(4-methylpyrazol-1-yl)benzamide
SMILESCSCc1cccc(NC(=O)c2ccc(-n3cc(C)cn3)cc2)c1C
InChIInChI=1S/C20H21N3OS/c1-14-11-21-23(12-14)18-9-7-16(8-10-18)20(24)22-19-6-4-5-17(13-25-3)15(19)2/h4-12H,13H2,1-3H3,(H,22,24)
InChIKeyGOVBOZICYIFYKY-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.60
Rot. Bonds5

About N-[2-methyl-3-(methylsulfanylmethyl)phenyl]-4-(4-methylpyrazol-1-yl)benzamide

N-[2-methyl-3-(methylsulfanylmethyl)phenyl]-4-(4-methylpyrazol-1-yl)benzamide (PubChem CID 99405717) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is N-[2-methyl-3-(methylsulfanylmethyl)phenyl]-4-(4-methylpyrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-methyl-3-(methylsulfanylmethyl)phenyl]-4-(4-methylpyrazol-1-yl)benzamide
PubChem CID99405717
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC NameN-[2-methyl-3-(methylsulfanylmethyl)phenyl]-4-(4-methylpyrazol-1-yl)benzamide
SMILESCSCc1cccc(NC(=O)c2ccc(-n3cc(C)cn3)cc2)c1C
InChIInChI=1S/C20H21N3OS/c1-14-11-21-23(12-14)18-9-7-16(8-10-18)20(24)22-19-6-4-5-17(13-25-3)15(19)2/h4-12H,13H2,1-3H3,(H,22,24)
InChIKeyGOVBOZICYIFYKY-UHFFFAOYSA-N
XLogP4.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(methylsulfanylmethyl)phenyl]-4-(4-methylpyrazol-1-yl)benzamide?
The IUPAC name of N-[2-methyl-3-(methylsulfanylmethyl)phenyl]-4-(4-methylpyrazol-1-yl)benzamide (CID 99405717) is N-[2-methyl-3-(methylsulfanylmethyl)phenyl]-4-(4-methylpyrazol-1-yl)benzamide.
What is the SMILES notation for N-[2-methyl-3-(methylsulfanylmethyl)phenyl]-4-(4-methylpyrazol-1-yl)benzamide?
The canonical SMILES for N-[2-methyl-3-(methylsulfanylmethyl)phenyl]-4-(4-methylpyrazol-1-yl)benzamide is CSCc1cccc(NC(=O)c2ccc(-n3cc(C)cn3)cc2)c1C.
What is the InChIKey of N-[2-methyl-3-(methylsulfanylmethyl)phenyl]-4-(4-methylpyrazol-1-yl)benzamide?
The InChIKey is GOVBOZICYIFYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-14-11-21-23(12-14)18-9-7-16(8-10-18)20(24)22-19-6-4-5-17(13-25-3)15(19)2/h4-12H,13H2,1-3H3,(H,22,24).
What are the key properties of N-[2-methyl-3-(methylsulfanylmethyl)phenyl]-4-(4-methylpyrazol-1-yl)benzamide?
N-[2-methyl-3-(methylsulfanylmethyl)phenyl]-4-(4-methylpyrazol-1-yl)benzamide has a molecular weight of 351.48 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(methylsulfanylmethyl)phenyl]-4-(4-methylpyrazol-1-yl)benzamide is sourced from PubChem (CID 99405717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).