N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)acetamide

C21H20N4O2S — CID 30868329

IUPACN-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCOc1ccc(CC(=O)N(CCn2cccn2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H20N4O2S/c1-27-17-9-7-16(8-10-17)15-20(26)25(14-13-24-12-4-11-22-24)21-23-18-5-2-3-6-19(18)28-21/h2-12H,13-15H2,1H3
InChIKeyOTUMJDLHGNGKMB-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.78
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 30868329) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
PubChem CID30868329
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCOc1ccc(CC(=O)N(CCn2cccn2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H20N4O2S/c1-27-17-9-7-16(8-10-17)15-20(26)25(14-13-24-12-4-11-22-24)21-23-18-5-2-3-6-19(18)28-21/h2-12H,13-15H2,1H3
InChIKeyOTUMJDLHGNGKMB-UHFFFAOYSA-N
XLogP3.78
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)acetamide (CID 30868329) is N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)acetamide is COc1ccc(CC(=O)N(CCn2cccn2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The InChIKey is OTUMJDLHGNGKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-27-17-9-7-16(8-10-17)15-20(26)25(14-13-24-12-4-11-22-24)21-23-18-5-2-3-6-19(18)28-21/h2-12H,13-15H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)acetamide has a molecular weight of 392.48 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 30868329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).