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

C23H22N4O2S — CID 146230110

IUPACN-[1-(3-methylsulfanyl-1-phenylpropyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCSCCC(c1ccccc1)n1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1
InChIInChI=1S/C23H22N4O2S/c1-30-13-12-21(17-8-4-2-5-9-17)27-16-19(15-24-27)25-23(28)20-14-22(29-26-20)18-10-6-3-7-11-18/h2-11,14-16,21H,12-13H2,1H3,(H,25,28)
InChIKeyOGGKMNIUDUTVAN-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.13
Rot. Bonds8

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

N-[1-(3-methylsulfanyl-1-phenylpropyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 146230110) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[1-(3-methylsulfanyl-1-phenylpropyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-methylsulfanyl-1-phenylpropyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID146230110
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-[1-(3-methylsulfanyl-1-phenylpropyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCSCCC(c1ccccc1)n1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1
InChIInChI=1S/C23H22N4O2S/c1-30-13-12-21(17-8-4-2-5-9-17)27-16-19(15-24-27)25-23(28)20-14-22(29-26-20)18-10-6-3-7-11-18/h2-11,14-16,21H,12-13H2,1H3,(H,25,28)
InChIKeyOGGKMNIUDUTVAN-UHFFFAOYSA-N
XLogP5.13
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylsulfanyl-1-phenylpropyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-(3-methylsulfanyl-1-phenylpropyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 146230110) is N-[1-(3-methylsulfanyl-1-phenylpropyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-(3-methylsulfanyl-1-phenylpropyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-(3-methylsulfanyl-1-phenylpropyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide is CSCCC(c1ccccc1)n1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1.
What is the InChIKey of N-[1-(3-methylsulfanyl-1-phenylpropyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is OGGKMNIUDUTVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-30-13-12-21(17-8-4-2-5-9-17)27-16-19(15-24-27)25-23(28)20-14-22(29-26-20)18-10-6-3-7-11-18/h2-11,14-16,21H,12-13H2,1H3,(H,25,28).
What are the key properties of N-[1-(3-methylsulfanyl-1-phenylpropyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[1-(3-methylsulfanyl-1-phenylpropyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylsulfanyl-1-phenylpropyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 146230110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).