N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide

C19H16N4OS — CID 17491209

IUPACN-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccccc1Cn1cccn1)c1ccc2ncsc2c1
InChIInChI=1S/C19H16N4OS/c24-19(14-6-7-17-18(10-14)25-13-21-17)20-11-15-4-1-2-5-16(15)12-23-9-3-8-22-23/h1-10,13H,11-12H2,(H,20,24)
InChIKeyAPNUZNUJLQZPHO-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.47
Rot. Bonds5

About N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide

N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 17491209) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID17491209
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC NameN-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccccc1Cn1cccn1)c1ccc2ncsc2c1
InChIInChI=1S/C19H16N4OS/c24-19(14-6-7-17-18(10-14)25-13-21-17)20-11-15-4-1-2-5-16(15)12-23-9-3-8-22-23/h1-10,13H,11-12H2,(H,20,24)
InChIKeyAPNUZNUJLQZPHO-UHFFFAOYSA-N
XLogP3.47
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 17397618
4-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 17483548
3-(2-methylpropoxy)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 35955984
4-(1,3-dithiolan-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 24560815
N-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide
CID 90500517
3,4-diethoxy-N-[2-oxo-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]ethyl]benzamide
CID 35955494
3-(2,2-dimethylpropanoylamino)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 35855226
1-ethyl-3-methyl-2-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinoxaline-6-carboxamide
CID 31954457
1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 34584858
N-[[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl]-1,3-benzothiazole-5-carboxamide
CID 56743555
1-propanoyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
CID 55788815
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 39695193

Frequently Asked Questions

What is the IUPAC name of N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide (CID 17491209) is N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide is O=C(NCc1ccccc1Cn1cccn1)c1ccc2ncsc2c1.
What is the InChIKey of N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is APNUZNUJLQZPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c24-19(14-6-7-17-18(10-14)25-13-21-17)20-11-15-4-1-2-5-16(15)12-23-9-3-8-22-23/h1-10,13H,11-12H2,(H,20,24).
What are the key properties of N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 348.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 17491209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).