N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

C21H20N4O2S — CID 3245494

IUPACN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2cc(-c3cccs3)on2)c1C
InChIInChI=1S/C21H20N4O2S/c1-13-7-4-5-8-16(13)12-25-15(3)20(14(2)23-25)22-21(26)17-11-18(27-24-17)19-9-6-10-28-19/h4-11H,12H2,1-3H3,(H,22,26)
InChIKeyFVKPWPFAGBBOKO-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.83
Rot. Bonds5

About N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 3245494) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
PubChem CID3245494
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2cc(-c3cccs3)on2)c1C
InChIInChI=1S/C21H20N4O2S/c1-13-7-4-5-8-16(13)12-25-15(3)20(14(2)23-25)22-21(26)17-11-18(27-24-17)19-9-6-10-28-19/h4-11H,12H2,1-3H3,(H,22,26)
InChIKeyFVKPWPFAGBBOKO-UHFFFAOYSA-N
XLogP4.83
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (CID 3245494) is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc(-c3cccs3)on2)c1C.
What is the InChIKey of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is FVKPWPFAGBBOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13-7-4-5-8-16(13)12-25-15(3)20(14(2)23-25)22-21(26)17-11-18(27-24-17)19-9-6-10-28-19/h4-11H,12H2,1-3H3,(H,22,26).
What are the key properties of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3245494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).