N-benzyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide

C18H14N4OS — CID 46879763

IUPACN-benzyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nc2ccc(-c3cn[nH]c3)cc2s1
InChIInChI=1S/C18H14N4OS/c23-17(19-9-12-4-2-1-3-5-12)18-22-15-7-6-13(8-16(15)24-18)14-10-20-21-11-14/h1-8,10-11H,9H2,(H,19,23)(H,20,21)
InChIKeyHWJHGIIVFOLUFR-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.62
Rot. Bonds4

About N-benzyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide

N-benzyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide (PubChem CID 46879763) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is N-benzyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide
PubChem CID46879763
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC NameN-benzyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nc2ccc(-c3cn[nH]c3)cc2s1
InChIInChI=1S/C18H14N4OS/c23-17(19-9-12-4-2-1-3-5-12)18-22-15-7-6-13(8-16(15)24-18)14-10-20-21-11-14/h1-8,10-11H,9H2,(H,19,23)(H,20,21)
InChIKeyHWJHGIIVFOLUFR-UHFFFAOYSA-N
XLogP3.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-benzyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide (CID 46879763) is N-benzyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-benzyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide is O=C(NCc1ccccc1)c1nc2ccc(-c3cn[nH]c3)cc2s1.
What is the InChIKey of N-benzyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is HWJHGIIVFOLUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c23-17(19-9-12-4-2-1-3-5-12)18-22-15-7-6-13(8-16(15)24-18)14-10-20-21-11-14/h1-8,10-11H,9H2,(H,19,23)(H,20,21).
What are the key properties of N-benzyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide?
N-benzyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 334.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 46879763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).