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

C21H19FN4O2S — CID 30462508

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCc1ccc(OCC(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C21H19FN4O2S/c1-15-6-8-16(9-7-15)28-14-19(27)26(13-12-25-11-3-10-23-25)21-24-20-17(22)4-2-5-18(20)29-21/h2-11H,12-14H2,1H3
InChIKeyHTUIXGPENNKLBE-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.05
Rot. Bonds7

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

N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 30462508) 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-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
PubChem CID30462508
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCc1ccc(OCC(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C21H19FN4O2S/c1-15-6-8-16(9-7-15)28-14-19(27)26(13-12-25-11-3-10-23-25)21-24-20-17(22)4-2-5-18(20)29-21/h2-11H,12-14H2,1H3
InChIKeyHTUIXGPENNKLBE-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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Related Compounds

N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenoxy-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462429
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 43961473
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461579
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30462605
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)butanamide
CID 30462581
4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462535
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462170
2-(4-ethoxyphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997637
N-(1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460175
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462662
4-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462527
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-1,2-oxazole-5-carboxamide
CID 30462485

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide (CID 30462508) is N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide is Cc1ccc(OCC(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1.
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?
The InChIKey is HTUIXGPENNKLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-15-6-8-16(9-7-15)28-14-19(27)26(13-12-25-11-3-10-23-25)21-24-20-17(22)4-2-5-18(20)29-21/h2-11H,12-14H2,1H3.
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-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-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 30462508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).