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

C26H26N4O2S — CID 23611669

IUPACN-(3-acetylphenyl)-2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2sc(-n3nc(C)c(Cc4ccc(C)cc4)c3C)nc2C)c1
InChIInChI=1S/C26H26N4O2S/c1-15-9-11-20(12-10-15)13-23-16(2)29-30(18(23)4)26-27-17(3)24(33-26)25(32)28-22-8-6-7-21(14-22)19(5)31/h6-12,14H,13H2,1-5H3,(H,28,32)
InChIKeyHSJYIPWLOIJRKV-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.61
Rot. Bonds6

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

N-(3-acetylphenyl)-2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 23611669) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID23611669
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC NameN-(3-acetylphenyl)-2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2sc(-n3nc(C)c(Cc4ccc(C)cc4)c3C)nc2C)c1
InChIInChI=1S/C26H26N4O2S/c1-15-9-11-20(12-10-15)13-23-16(2)29-30(18(23)4)26-27-17(3)24(33-26)25(32)28-22-8-6-7-21(14-22)19(5)31/h6-12,14H,13H2,1-5H3,(H,28,32)
InChIKeyHSJYIPWLOIJRKV-UHFFFAOYSA-N
XLogP5.61
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 23611669) is N-(3-acetylphenyl)-2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide is CC(=O)c1cccc(NC(=O)c2sc(-n3nc(C)c(Cc4ccc(C)cc4)c3C)nc2C)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is HSJYIPWLOIJRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-15-9-11-20(12-10-15)13-23-16(2)29-30(18(23)4)26-27-17(3)24(33-26)25(32)28-22-8-6-7-21(14-22)19(5)31/h6-12,14H,13H2,1-5H3,(H,28,32).
What are the key properties of N-(3-acetylphenyl)-2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
N-(3-acetylphenyl)-2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 23611669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).