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

C21H21N3OS2 — CID 24560815

IUPAC4-(1,3-dithiolan-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1Cn1cccn1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C21H21N3OS2/c25-20(16-6-8-17(9-7-16)21-26-12-13-27-21)22-14-18-4-1-2-5-19(18)15-24-11-3-10-23-24/h1-11,21H,12-15H2,(H,22,25)
InChIKeySNTDQFLJWLGZEK-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.34
Rot. Bonds6

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

4-(1,3-dithiolan-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 24560815) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID24560815
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC Name4-(1,3-dithiolan-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1Cn1cccn1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C21H21N3OS2/c25-20(16-6-8-17(9-7-16)21-26-12-13-27-21)22-14-18-4-1-2-5-19(18)15-24-11-3-10-23-24/h1-11,21H,12-15H2,(H,22,25)
InChIKeySNTDQFLJWLGZEK-UHFFFAOYSA-N
XLogP4.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 17483548
4-(2-oxoimidazolidin-1-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 46524589
N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 17491209
4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8969424
1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 34584858
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55455859
N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]cyclobutanecarboxamide
CID 35955520
N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]adamantane-1-carboxamide
CID 24612713
N-cyclopentyl-4-[[2-(pyrazol-1-ylmethyl)phenyl]methylcarbamoylamino]benzamide
CID 55836456
N-[(2-cyclopentyloxyphenyl)methyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55810206
cis-(1S,2R)-2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 31953910
2-(cyclopropylmethylamino)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 119697944

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide (CID 24560815) is 4-(1,3-dithiolan-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide is O=C(NCc1ccccc1Cn1cccn1)c1ccc(C2SCCS2)cc1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is SNTDQFLJWLGZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS2/c25-20(16-6-8-17(9-7-16)21-26-12-13-27-21)22-14-18-4-1-2-5-19(18)15-24-11-3-10-23-24/h1-11,21H,12-15H2,(H,22,25).
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
4-(1,3-dithiolan-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 395.55 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 24560815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).