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

C21H19FN4O3S2 — CID 30462662

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCS(=O)(=O)c1ccc(CC(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C21H19FN4O3S2/c1-31(28,29)16-8-6-15(7-9-16)14-19(27)26(13-12-25-11-3-10-23-25)21-24-20-17(22)4-2-5-18(20)30-21/h2-11H,12-14H2,1H3
InChIKeyASKCQVNSQMBRRM-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.31
Rot. Bonds7

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

N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 30462662) has the molecular formula C21H19FN4O3S2 and a molecular weight of 458.54 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
PubChem CID30462662
Molecular FormulaC21H19FN4O3S2
Molecular Weight458.54 g/mol
Exact Mass458.09
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCS(=O)(=O)c1ccc(CC(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C21H19FN4O3S2/c1-31(28,29)16-8-6-15(7-9-16)14-19(27)26(13-12-25-11-3-10-23-25)21-24-20-17(22)4-2-5-18(20)30-21/h2-11H,12-14H2,1H3
InChIKeyASKCQVNSQMBRRM-UHFFFAOYSA-N
XLogP3.31
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)butanamide
CID 30462581
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-1,2-oxazole-5-carboxamide
CID 30462485
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460913
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenoxy-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462429
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462508
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)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30462605
N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462589
3-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462519
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460934
4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462535
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461770

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide (CID 30462662) is N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide is CS(=O)(=O)c1ccc(CC(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1.
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The InChIKey is ASKCQVNSQMBRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S2/c1-31(28,29)16-8-6-15(7-9-16)14-19(27)26(13-12-25-11-3-10-23-25)21-24-20-17(22)4-2-5-18(20)30-21/h2-11H,12-14H2,1H3.
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide has a molecular weight of 458.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 30462662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).