N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide

C22H21FN4O2S — CID 30868585

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCOc1ccc(CC(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1C
InChIInChI=1S/C22H21FN4O2S/c1-15-13-16(7-8-18(15)29-2)14-20(28)27(12-11-26-10-4-9-24-26)22-25-21-17(23)5-3-6-19(21)30-22/h3-10,13H,11-12,14H2,1-2H3
InChIKeyJDQIDMJGKDVWAZ-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.22
Rot. Bonds7

About N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide

N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 30868585) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
PubChem CID30868585
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCOc1ccc(CC(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1C
InChIInChI=1S/C22H21FN4O2S/c1-15-13-16(7-8-18(15)29-2)14-20(28)27(12-11-26-10-4-9-24-26)22-25-21-17(23)5-3-6-19(21)30-22/h3-10,13H,11-12,14H2,1-2H3
InChIKeyJDQIDMJGKDVWAZ-UHFFFAOYSA-N
XLogP4.22
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide (CID 30868585) is N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide is COc1ccc(CC(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1C.
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The InChIKey is JDQIDMJGKDVWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-15-13-16(7-8-18(15)29-2)14-20(28)27(12-11-26-10-4-9-24-26)22-25-21-17(23)5-3-6-19(21)30-22/h3-10,13H,11-12,14H2,1-2H3.
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide has a molecular weight of 424.50 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 30868585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).