2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide

C21H21N3O2S2 — CID 24609824

IUPAC2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
SMILESO=C(COc1ccccc1C1SCCS1)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H21N3O2S2/c25-20(15-26-19-9-5-4-8-18(19)21-27-10-11-28-21)22-12-16-13-23-24(14-16)17-6-2-1-3-7-17/h1-9,13-14,21H,10-12,15H2,(H,22,25)
InChIKeyHYBFJHUPYMSEFJ-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.05
Rot. Bonds7

About 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide

2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide (PubChem CID 24609824) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
PubChem CID24609824
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
SMILESO=C(COc1ccccc1C1SCCS1)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H21N3O2S2/c25-20(15-26-19-9-5-4-8-18(19)21-27-10-11-28-21)22-12-16-13-23-24(14-16)17-6-2-1-3-7-17/h1-9,13-14,21H,10-12,15H2,(H,22,25)
InChIKeyHYBFJHUPYMSEFJ-UHFFFAOYSA-N
XLogP4.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(2-methylphenyl)methyl]acetamide
CID 9184223
2-(4-tert-butylphenoxy)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 134036059
3-(2-ethoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 30341574
N-[(1-phenylpyrazol-4-yl)methyl]-2-(4-pyridin-2-yloxyphenoxy)acetamide
CID 36631288
N'-[2-(2-phenylphenoxy)acetyl]-3-(1-phenylpyrazol-4-yl)propanehydrazide
CID 27568549
2-(2-tert-butylphenoxy)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 134000816
5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]pentanamide
CID 43347095
2-(3-methyl-4-propan-2-ylphenoxy)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 25496915
3-(cyclopropylamino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 61259059
2-(4-ethoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 26078765
4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid
CID 84589243
2-(2-methoxyethoxy)-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 55996337

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide (CID 24609824) is 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide is O=C(COc1ccccc1C1SCCS1)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
The InChIKey is HYBFJHUPYMSEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c25-20(15-26-19-9-5-4-8-18(19)21-27-10-11-28-21)22-12-16-13-23-24(14-16)17-6-2-1-3-7-17/h1-9,13-14,21H,10-12,15H2,(H,22,25).
What are the key properties of 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide has a molecular weight of 411.55 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 24609824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).