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

C21H19N5O3S — CID 66929077

IUPACN-[1-[(4-acetyl-1,3-thiazol-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1csc(Cn2ccc(NC(=O)c3nc(C)oc3-c3cccc(C)c3)n2)n1
InChIInChI=1S/C21H19N5O3S/c1-12-5-4-6-15(9-12)20-19(22-14(3)29-20)21(28)24-17-7-8-26(25-17)10-18-23-16(11-30-18)13(2)27/h4-9,11H,10H2,1-3H3,(H,24,25,28)
InChIKeyPXIKZJSNKYEUPE-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.11
Rot. Bonds6

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

N-[1-[(4-acetyl-1,3-thiazol-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide (PubChem CID 66929077) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[1-[(4-acetyl-1,3-thiazol-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-acetyl-1,3-thiazol-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
PubChem CID66929077
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN-[1-[(4-acetyl-1,3-thiazol-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1csc(Cn2ccc(NC(=O)c3nc(C)oc3-c3cccc(C)c3)n2)n1
InChIInChI=1S/C21H19N5O3S/c1-12-5-4-6-15(9-12)20-19(22-14(3)29-20)21(28)24-17-7-8-26(25-17)10-18-23-16(11-30-18)13(2)27/h4-9,11H,10H2,1-3H3,(H,24,25,28)
InChIKeyPXIKZJSNKYEUPE-UHFFFAOYSA-N
XLogP4.11
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-acetyl-1,3-thiazol-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[1-[(4-acetyl-1,3-thiazol-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide (CID 66929077) is N-[1-[(4-acetyl-1,3-thiazol-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-[(4-acetyl-1,3-thiazol-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[1-[(4-acetyl-1,3-thiazol-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide is CC(=O)c1csc(Cn2ccc(NC(=O)c3nc(C)oc3-c3cccc(C)c3)n2)n1.
What is the InChIKey of N-[1-[(4-acetyl-1,3-thiazol-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is PXIKZJSNKYEUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-12-5-4-6-15(9-12)20-19(22-14(3)29-20)21(28)24-17-7-8-26(25-17)10-18-23-16(11-30-18)13(2)27/h4-9,11H,10H2,1-3H3,(H,24,25,28).
What are the key properties of N-[1-[(4-acetyl-1,3-thiazol-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
N-[1-[(4-acetyl-1,3-thiazol-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-acetyl-1,3-thiazol-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 66929077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).