N-[1-(2-methylsulfanyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide

C22H20N4O2S — CID 146229909

IUPACN-[1-(2-methylsulfanyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCSCC(c1ccccc1)n1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1
InChIInChI=1S/C22H20N4O2S/c1-29-15-20(16-8-4-2-5-9-16)26-14-18(13-23-26)24-22(27)19-12-21(28-25-19)17-10-6-3-7-11-17/h2-14,20H,15H2,1H3,(H,24,27)
InChIKeyDZRBERKBZGXZAG-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.74
Rot. Bonds7

About N-[1-(2-methylsulfanyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide

N-[1-(2-methylsulfanyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 146229909) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[1-(2-methylsulfanyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methylsulfanyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID146229909
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-[1-(2-methylsulfanyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCSCC(c1ccccc1)n1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1
InChIInChI=1S/C22H20N4O2S/c1-29-15-20(16-8-4-2-5-9-16)26-14-18(13-23-26)24-22(27)19-12-21(28-25-19)17-10-6-3-7-11-17/h2-14,20H,15H2,1H3,(H,24,27)
InChIKeyDZRBERKBZGXZAG-UHFFFAOYSA-N
XLogP4.74
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylsulfanyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-(2-methylsulfanyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 146229909) is N-[1-(2-methylsulfanyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-(2-methylsulfanyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-(2-methylsulfanyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide is CSCC(c1ccccc1)n1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1.
What is the InChIKey of N-[1-(2-methylsulfanyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is DZRBERKBZGXZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-29-15-20(16-8-4-2-5-9-16)26-14-18(13-23-26)24-22(27)19-12-21(28-25-19)17-10-6-3-7-11-17/h2-14,20H,15H2,1H3,(H,24,27).
What are the key properties of N-[1-(2-methylsulfanyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[1-(2-methylsulfanyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylsulfanyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 146229909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).