2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide

C24H32N3O2S+ — CID 9069102

IUPAC2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
SMILESCN(C)C(=O)CSc1ccccc1C(=O)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C24H31N3O2S/c1-26(2)23(28)18-30-22-13-7-6-12-21(22)24(29)25-16-19-10-4-5-11-20(19)17-27-14-8-3-9-15-27/h4-7,10-13H,3,8-9,14-18H2,1-2H3,(H,25,29)/p+1
InChIKeyGJOZNLUNWQXRDJ-UHFFFAOYSA-O
MW426.61 g/mol
LogP2.37
Rot. Bonds8

About 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide

2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 9069102) has the molecular formula C24H32N3O2S+ and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID9069102
Molecular FormulaC24H32N3O2S+
Molecular Weight426.61 g/mol
Exact Mass426.22
IUPAC Name2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
SMILESCN(C)C(=O)CSc1ccccc1C(=O)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C24H31N3O2S/c1-26(2)23(28)18-30-22-13-7-6-12-21(22)24(29)25-16-19-10-4-5-11-20(19)17-27-14-8-3-9-15-27/h4-7,10-13H,3,8-9,14-18H2,1-2H3,(H,25,29)/p+1
InChIKeyGJOZNLUNWQXRDJ-UHFFFAOYSA-O
XLogP2.37
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide
CID 9074011
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 34555167
2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9142848
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-propan-2-ylbenzamide
CID 27648205
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)benzamide
CID 51200205
N-cyclohexyl-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide
CID 46449832
2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide
CID 8969379
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
3-methoxy-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]naphthalene-2-carboxamide
CID 9142487
2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8969620
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(2-fluorophenyl)methyl]benzamide
CID 4856609
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17441908

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide (CID 9069102) is 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide is CN(C)C(=O)CSc1ccccc1C(=O)NCc1ccccc1C[NH+]1CCCCC1.
What is the InChIKey of 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is GJOZNLUNWQXRDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N3O2S/c1-26(2)23(28)18-30-22-13-7-6-12-21(22)24(29)25-16-19-10-4-5-11-20(19)17-27-14-8-3-9-15-27/h4-7,10-13H,3,8-9,14-18H2,1-2H3,(H,25,29)/p+1.
What are the key properties of 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 426.61 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 9069102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).