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

C21H19FN4O2S — CID 30868542

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCc1cccc(OCC(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)c1
InChIInChI=1S/C21H19FN4O2S/c1-15-5-2-6-16(13-15)28-14-19(27)26(12-11-25-10-4-9-23-25)21-24-20-17(22)7-3-8-18(20)29-21/h2-10,13H,11-12,14H2,1H3
InChIKeyVWGRCZBWDHQJQP-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.05
Rot. Bonds7

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

N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 30868542) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
PubChem CID30868542
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCc1cccc(OCC(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)c1
InChIInChI=1S/C21H19FN4O2S/c1-15-5-2-6-16(13-15)28-14-19(27)26(12-11-25-10-4-9-23-25)21-24-20-17(22)7-3-8-18(20)29-21/h2-10,13H,11-12,14H2,1H3
InChIKeyVWGRCZBWDHQJQP-UHFFFAOYSA-N
XLogP4.05
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.05
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-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide (CID 30868542) is N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide is Cc1cccc(OCC(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)c1.
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?
The InChIKey is VWGRCZBWDHQJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-15-5-2-6-16(13-15)28-14-19(27)26(12-11-25-10-4-9-23-25)21-24-20-17(22)7-3-8-18(20)29-21/h2-10,13H,11-12,14H2,1H3.
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide has a molecular weight of 410.47 g/mol, XLogP of 4.05, 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-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 30868542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).