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

C23H29N2OS2+ — CID 8969424

IUPAC4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C23H28N2OS2/c26-22(18-8-10-19(11-9-18)23-27-14-15-28-23)24-16-20-6-2-3-7-21(20)17-25-12-4-1-5-13-25/h2-3,6-11,23H,1,4-5,12-17H2,(H,24,26)/p+1
InChIKeyJMLIHFMHKKZULG-UHFFFAOYSA-O
MW413.63 g/mol
LogP3.66
Rot. Bonds6

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

4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 8969424) has the molecular formula C23H29N2OS2+ and a molecular weight of 413.63 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID8969424
Molecular FormulaC23H29N2OS2+
Molecular Weight413.63 g/mol
Exact Mass413.17
IUPAC Name4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C23H28N2OS2/c26-22(18-8-10-19(11-9-18)23-27-14-15-28-23)24-16-20-6-2-3-7-21(20)17-25-12-4-1-5-13-25/h2-3,6-11,23H,1,4-5,12-17H2,(H,24,26)/p+1
InChIKeyJMLIHFMHKKZULG-UHFFFAOYSA-O
XLogP3.66
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.63
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
4-(1,3-dithiolan-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 24560815
5-acetyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
CID 9069255
5-bromo-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 8968923
N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]cyclohexanecarboxamide
CID 8968845
4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide
CID 7831623
3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8968886
3-methoxy-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9142461
4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide
CID 9482965
4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide
CID 18161968
2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8968889
N-(2-aminoethyl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
CID 119382886

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide (CID 8969424) is 4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide is O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(C2SCCS2)cc1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is JMLIHFMHKKZULG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N2OS2/c26-22(18-8-10-19(11-9-18)23-27-14-15-28-23)24-16-20-6-2-3-7-21(20)17-25-12-4-1-5-13-25/h2-3,6-11,23H,1,4-5,12-17H2,(H,24,26)/p+1.
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 413.63 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 8969424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).