N-benzyl-4-methyl-2-[1-(2-phenoxyethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide

C23H22N4O2S — CID 24951860

IUPACN-benzyl-4-methyl-2-[1-(2-phenoxyethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccn(CCOc3ccccc3)n2)sc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H22N4O2S/c1-17-21(22(28)24-16-18-8-4-2-5-9-18)30-23(25-17)20-12-13-27(26-20)14-15-29-19-10-6-3-7-11-19/h2-13H,14-16H2,1H3,(H,24,28)
InChIKeyKPNNJUWSPXKUQZ-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.32
Rot. Bonds8

About N-benzyl-4-methyl-2-[1-(2-phenoxyethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide

N-benzyl-4-methyl-2-[1-(2-phenoxyethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide (PubChem CID 24951860) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-benzyl-4-methyl-2-[1-(2-phenoxyethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-2-[1-(2-phenoxyethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide
PubChem CID24951860
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-benzyl-4-methyl-2-[1-(2-phenoxyethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccn(CCOc3ccccc3)n2)sc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H22N4O2S/c1-17-21(22(28)24-16-18-8-4-2-5-9-18)30-23(25-17)20-12-13-27(26-20)14-15-29-19-10-6-3-7-11-19/h2-13H,14-16H2,1H3,(H,24,28)
InChIKeyKPNNJUWSPXKUQZ-UHFFFAOYSA-N
XLogP4.32
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-2-[1-(2-phenoxyethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-4-methyl-2-[1-(2-phenoxyethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide (CID 24951860) is N-benzyl-4-methyl-2-[1-(2-phenoxyethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-4-methyl-2-[1-(2-phenoxyethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-4-methyl-2-[1-(2-phenoxyethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccn(CCOc3ccccc3)n2)sc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-methyl-2-[1-(2-phenoxyethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is KPNNJUWSPXKUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-17-21(22(28)24-16-18-8-4-2-5-9-18)30-23(25-17)20-12-13-27(26-20)14-15-29-19-10-6-3-7-11-19/h2-13H,14-16H2,1H3,(H,24,28).
What are the key properties of N-benzyl-4-methyl-2-[1-(2-phenoxyethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide?
N-benzyl-4-methyl-2-[1-(2-phenoxyethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-2-[1-(2-phenoxyethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24951860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).