4-(1,3-dithiolan-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide

C24H30N2O2S2 — CID 26622606

IUPAC4-(1,3-dithiolan-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
SMILESCOc1ccc([C@@H](CNC(=O)c2ccc(C3SCCS3)cc2)N2CCCCC2)cc1
InChIInChI=1S/C24H30N2O2S2/c1-28-21-11-9-18(10-12-21)22(26-13-3-2-4-14-26)17-25-23(27)19-5-7-20(8-6-19)24-29-15-16-30-24/h5-12,22,24H,2-4,13-17H2,1H3,(H,25,27)/t22-/m1/s1
InChIKeyAJOKOSYBGSHVAG-JOCHJYFZSA-N
MW442.65 g/mol
LogP5.13
Rot. Bonds7

About 4-(1,3-dithiolan-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide

4-(1,3-dithiolan-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide (PubChem CID 26622606) has the molecular formula C24H30N2O2S2 and a molecular weight of 442.65 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
PubChem CID26622606
Molecular FormulaC24H30N2O2S2
Molecular Weight442.65 g/mol
Exact Mass442.17
IUPAC Name4-(1,3-dithiolan-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
SMILESCOc1ccc([C@@H](CNC(=O)c2ccc(C3SCCS3)cc2)N2CCCCC2)cc1
InChIInChI=1S/C24H30N2O2S2/c1-28-21-11-9-18(10-12-21)22(26-13-3-2-4-14-26)17-25-23(27)19-5-7-20(8-6-19)24-29-15-16-30-24/h5-12,22,24H,2-4,13-17H2,1H3,(H,25,27)/t22-/m1/s1
InChIKeyAJOKOSYBGSHVAG-JOCHJYFZSA-N
XLogP5.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942
methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
CID 51161556
N-[(2R)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-methoxybenzamide
CID 40782506
4-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4827588
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 24544258
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,5-bis(trifluoromethyl)benzamide
CID 4841220
2-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 60615784
N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 17011758
3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 17014577
3-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylbenzamide
CID 24544219
3-fluoro-4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 17427502
3-fluoro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 2521454

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide (CID 26622606) is 4-(1,3-dithiolan-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide is COc1ccc([C@@H](CNC(=O)c2ccc(C3SCCS3)cc2)N2CCCCC2)cc1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide?
The InChIKey is AJOKOSYBGSHVAG-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H30N2O2S2/c1-28-21-11-9-18(10-12-21)22(26-13-3-2-4-14-26)17-25-23(27)19-5-7-20(8-6-19)24-29-15-16-30-24/h5-12,22,24H,2-4,13-17H2,1H3,(H,25,27)/t22-/m1/s1.
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide?
4-(1,3-dithiolan-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide has a molecular weight of 442.65 g/mol, XLogP of 5.13, 7 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-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide is sourced from PubChem (CID 26622606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).