N-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide

C21H21N3OS2 — CID 26129053

IUPACN-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(Nc1cccc(C2SCCCS2)c1)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H21N3OS2/c25-20(17-8-6-16(7-9-17)15-24-11-2-10-22-24)23-19-5-1-4-18(14-19)21-26-12-3-13-27-21/h1-2,4-11,14,21H,3,12-13,15H2,(H,23,25)
InChIKeyGLZWXHLTWHVDJV-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.05
Rot. Bonds5

About N-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide

N-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide (PubChem CID 26129053) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is N-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide
PubChem CID26129053
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC NameN-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(Nc1cccc(C2SCCCS2)c1)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H21N3OS2/c25-20(17-8-6-16(7-9-17)15-24-11-2-10-22-24)23-19-5-1-4-18(14-19)21-26-12-3-13-27-21/h1-2,4-11,14,21H,3,12-13,15H2,(H,23,25)
InChIKeyGLZWXHLTWHVDJV-UHFFFAOYSA-N
XLogP5.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide
CID 55622821
N-[3-(1,3-dithian-2-yl)phenyl]furan-3-carboxamide
CID 27022341
4-(pyrazol-1-ylmethyl)-N-thiophen-3-ylbenzamide
CID 175249041
4-(pyrazol-1-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38209826
4-(dimethylsulfamoyl)-N-[3-(1,3-dithian-2-yl)phenyl]benzamide
CID 27842666
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 38807472
1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 55698921
2-chloro-4-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]benzamide
CID 39170149
4-(dimethylamino)-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide
CID 60601174
4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide
CID 87008562
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 39041372
4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24599697

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide (CID 26129053) is N-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide is O=C(Nc1cccc(C2SCCCS2)c1)c1ccc(Cn2cccn2)cc1.
What is the InChIKey of N-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is GLZWXHLTWHVDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS2/c25-20(17-8-6-16(7-9-17)15-24-11-2-10-22-24)23-19-5-1-4-18(14-19)21-26-12-3-13-27-21/h1-2,4-11,14,21H,3,12-13,15H2,(H,23,25).
What are the key properties of N-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide?
N-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 395.55 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 26129053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).