2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide

C20H15F3N4OS2 — CID 37011536

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSCc1nc2ccccc2s1)Nc1cc(C(F)(F)F)ccc1-n1cccn1
InChIInChI=1S/C20H15F3N4OS2/c21-20(22,23)13-6-7-16(27-9-3-8-24-27)15(10-13)25-18(28)11-29-12-19-26-14-4-1-2-5-17(14)30-19/h1-10H,11-12H2,(H,25,28)
InChIKeyWKVWBMBFQHGXPR-UHFFFAOYSA-N
MW448.50 g/mol
LogP5.37
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 37011536) has the molecular formula C20H15F3N4OS2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide
PubChem CID37011536
Molecular FormulaC20H15F3N4OS2
Molecular Weight448.50 g/mol
Exact Mass448.06
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSCc1nc2ccccc2s1)Nc1cc(C(F)(F)F)ccc1-n1cccn1
InChIInChI=1S/C20H15F3N4OS2/c21-20(22,23)13-6-7-16(27-9-3-8-24-27)15(10-13)25-18(28)11-29-12-19-26-14-4-1-2-5-17(14)30-19/h1-10H,11-12H2,(H,25,28)
InChIKeyWKVWBMBFQHGXPR-UHFFFAOYSA-N
XLogP5.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 38810609
N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725448
2-(4-methoxyphenoxy)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 26725520
3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 30460306
2-cyclopentyloxy-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 51117583
4-pyrazol-1-yl-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725796
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide
CID 55763157
N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 55708084
3-(5-phenyl-1,3-oxazol-2-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide
CID 55491975
4-methoxy-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725440
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 4177656
2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide
CID 55896242

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide (CID 37011536) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide is O=C(CSCc1nc2ccccc2s1)Nc1cc(C(F)(F)F)ccc1-n1cccn1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WKVWBMBFQHGXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4OS2/c21-20(22,23)13-6-7-16(27-9-3-8-24-27)15(10-13)25-18(28)11-29-12-19-26-14-4-1-2-5-17(14)30-19/h1-10H,11-12H2,(H,25,28).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 448.50 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 37011536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).