2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide

C21H20N4O2S — CID 17492752

IUPAC2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(COCc1nc2ccccc2s1)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H20N4O2S/c26-20(14-27-15-21-24-18-4-1-2-5-19(18)28-21)22-12-16-6-8-17(9-7-16)13-25-11-3-10-23-25/h1-11H,12-15H2,(H,22,26)
InChIKeyVFQGOZJQQAKJJJ-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.37
Rot. Bonds8

About 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide

2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 17492752) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID17492752
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(COCc1nc2ccccc2s1)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H20N4O2S/c26-20(14-27-15-21-24-18-4-1-2-5-19(18)28-21)22-12-16-6-8-17(9-7-16)13-25-11-3-10-23-25/h1-11H,12-15H2,(H,22,26)
InChIKeyVFQGOZJQQAKJJJ-UHFFFAOYSA-N
XLogP3.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide (CID 17492752) is 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide is O=C(COCc1nc2ccccc2s1)NCc1ccc(Cn2cccn2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is VFQGOZJQQAKJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-20(14-27-15-21-24-18-4-1-2-5-19(18)28-21)22-12-16-6-8-17(9-7-16)13-25-11-3-10-23-25/h1-11H,12-15H2,(H,22,26).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide?
2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 392.48 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 17492752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).