N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide

C26H23N5O2S — CID 43987074

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
SMILESCCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3cnn(-c4ccccc4)c3C)sc2c1
InChIInChI=1S/C26H23N5O2S/c1-3-33-21-12-13-23-24(15-21)34-26(29-23)30(17-19-9-7-8-14-27-19)25(32)22-16-28-31(18(22)2)20-10-5-4-6-11-20/h4-16H,3,17H2,1-2H3
InChIKeyWRRSXKPELYKNQC-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.43
Rot. Bonds7

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide (PubChem CID 43987074) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
PubChem CID43987074
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
SMILESCCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3cnn(-c4ccccc4)c3C)sc2c1
InChIInChI=1S/C26H23N5O2S/c1-3-33-21-12-13-23-24(15-21)34-26(29-23)30(17-19-9-7-8-14-27-19)25(32)22-16-28-31(18(22)2)20-10-5-4-6-11-20/h4-16H,3,17H2,1-2H3
InChIKeyWRRSXKPELYKNQC-UHFFFAOYSA-N
XLogP5.43
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide (CID 43987074) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide is CCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3cnn(-c4ccccc4)c3C)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is WRRSXKPELYKNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-3-33-21-12-13-23-24(15-21)34-26(29-23)30(17-19-9-7-8-14-27-19)25(32)22-16-28-31(18(22)2)20-10-5-4-6-11-20/h4-16H,3,17H2,1-2H3.
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 43987074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).