3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide

C22H20N4O2S — CID 43072181

IUPAC3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide
SMILESCc1nc(COc2cccc(C(=O)Nc3ccccc3Cn3cccn3)c2)cs1
InChIInChI=1S/C22H20N4O2S/c1-16-24-19(15-29-16)14-28-20-8-4-7-17(12-20)22(27)25-21-9-3-2-6-18(21)13-26-11-5-10-23-26/h2-12,15H,13-14H2,1H3,(H,25,27)
InChIKeyYBMONPPBVNNIKB-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.53
Rot. Bonds7

About 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide

3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide (PubChem CID 43072181) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide
PubChem CID43072181
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide
SMILESCc1nc(COc2cccc(C(=O)Nc3ccccc3Cn3cccn3)c2)cs1
InChIInChI=1S/C22H20N4O2S/c1-16-24-19(15-29-16)14-28-20-8-4-7-17(12-20)22(27)25-21-9-3-2-6-18(21)13-26-11-5-10-23-26/h2-12,15H,13-14H2,1H3,(H,25,27)
InChIKeyYBMONPPBVNNIKB-UHFFFAOYSA-N
XLogP4.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide (CID 43072181) is 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide is Cc1nc(COc2cccc(C(=O)Nc3ccccc3Cn3cccn3)c2)cs1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide?
The InChIKey is YBMONPPBVNNIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-16-24-19(15-29-16)14-28-20-8-4-7-17(12-20)22(27)25-21-9-3-2-6-18(21)13-26-11-5-10-23-26/h2-12,15H,13-14H2,1H3,(H,25,27).
What are the key properties of 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide?
3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide has a molecular weight of 404.50 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 43072181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).