2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide

C23H22N4O2S — CID 112799099

IUPAC2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
SMILESCc1ccc(Cn2nccc2NC(=O)c2ccccc2SCc2cc(C)no2)cc1
InChIInChI=1S/C23H22N4O2S/c1-16-7-9-18(10-8-16)14-27-22(11-12-24-27)25-23(28)20-5-3-4-6-21(20)30-15-19-13-17(2)26-29-19/h3-13H,14-15H2,1-2H3,(H,25,28)
InChIKeyUTTMHTDDCKUBNQ-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.08
Rot. Bonds7

About 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 112799099) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
PubChem CID112799099
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
SMILESCc1ccc(Cn2nccc2NC(=O)c2ccccc2SCc2cc(C)no2)cc1
InChIInChI=1S/C23H22N4O2S/c1-16-7-9-18(10-8-16)14-27-22(11-12-24-27)25-23(28)20-5-3-4-6-21(20)30-15-19-13-17(2)26-29-19/h3-13H,14-15H2,1-2H3,(H,25,28)
InChIKeyUTTMHTDDCKUBNQ-UHFFFAOYSA-N
XLogP5.08
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide (CID 112799099) is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide is Cc1ccc(Cn2nccc2NC(=O)c2ccccc2SCc2cc(C)no2)cc1.
What is the InChIKey of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide?
The InChIKey is UTTMHTDDCKUBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-16-7-9-18(10-8-16)14-27-22(11-12-24-27)25-23(28)20-5-3-4-6-21(20)30-15-19-13-17(2)26-29-19/h3-13H,14-15H2,1-2H3,(H,25,28).
What are the key properties of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide?
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 418.52 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 112799099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).