N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-pyrazol-1-ylethyl)benzamide

C21H19FN4OS — CID 30868463

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCc1cc(C)c2nc(N(CCn3cccn3)C(=O)c3cccc(F)c3)sc2c1
InChIInChI=1S/C21H19FN4OS/c1-14-11-15(2)19-18(12-14)28-21(24-19)26(10-9-25-8-4-7-23-25)20(27)16-5-3-6-17(22)13-16/h3-8,11-13H,9-10H2,1-2H3
InChIKeyHOHYDULSEBAKSH-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.60
Rot. Bonds5

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-pyrazol-1-ylethyl)benzamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-pyrazol-1-ylethyl)benzamide (PubChem CID 30868463) has the molecular formula C21H19FN4OS and a molecular weight of 394.48 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-pyrazol-1-ylethyl)benzamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-pyrazol-1-ylethyl)benzamide
PubChem CID30868463
Molecular FormulaC21H19FN4OS
Molecular Weight394.48 g/mol
Exact Mass394.13
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCc1cc(C)c2nc(N(CCn3cccn3)C(=O)c3cccc(F)c3)sc2c1
InChIInChI=1S/C21H19FN4OS/c1-14-11-15(2)19-18(12-14)28-21(24-19)26(10-9-25-8-4-7-23-25)20(27)16-5-3-6-17(22)13-16/h3-8,11-13H,9-10H2,1-2H3
InChIKeyHOHYDULSEBAKSH-UHFFFAOYSA-N
XLogP4.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-pyrazol-1-ylethyl)benzamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-pyrazol-1-ylethyl)benzamide (CID 30868463) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-pyrazol-1-ylethyl)benzamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-pyrazol-1-ylethyl)benzamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-pyrazol-1-ylethyl)benzamide is Cc1cc(C)c2nc(N(CCn3cccn3)C(=O)c3cccc(F)c3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-pyrazol-1-ylethyl)benzamide?
The InChIKey is HOHYDULSEBAKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS/c1-14-11-15(2)19-18(12-14)28-21(24-19)26(10-9-25-8-4-7-23-25)20(27)16-5-3-6-17(22)13-16/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-pyrazol-1-ylethyl)benzamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-pyrazol-1-ylethyl)benzamide has a molecular weight of 394.48 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-pyrazol-1-ylethyl)benzamide is sourced from PubChem (CID 30868463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).