N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide

C20H22N2O2S2 — CID 26904071

IUPACN-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C20H22N2O2S2/c1-13-4-3-5-14(2)18(13)22-17(23)12-21-19(24)15-6-8-16(9-7-15)20-25-10-11-26-20/h3-9,20H,10-12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyOFHMTSUQZWVLJE-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.15
Rot. Bonds5

About N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide (PubChem CID 26904071) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide
PubChem CID26904071
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C20H22N2O2S2/c1-13-4-3-5-14(2)18(13)22-17(23)12-21-19(24)15-6-8-16(9-7-15)20-25-10-11-26-20/h3-9,20H,10-12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyOFHMTSUQZWVLJE-UHFFFAOYSA-N
XLogP4.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dimethylphenyl)-4-(1,3-dithiolan-2-yl)benzamide
CID 26894465
4-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 2679820
4-(1,3-dithiolan-2-yl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 47776072
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(methylsulfonylmethyl)benzamide
CID 27760143
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
CID 55699746
4-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenoxy]benzamide
CID 56545372
N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-ethoxybenzamide
CID 7676792
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-propan-2-ylsulfonylbenzamide
CID 55757965
4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide
CID 18161968
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744480
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylacetamide
CID 7676704
4-cyclohexyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 43021818

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide?
The IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide (CID 26904071) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide.
What is the SMILES notation for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide?
The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide is Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide?
The InChIKey is OFHMTSUQZWVLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-13-4-3-5-14(2)18(13)22-17(23)12-21-19(24)15-6-8-16(9-7-15)20-25-10-11-26-20/h3-9,20H,10-12H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide?
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide has a molecular weight of 386.54 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide is sourced from PubChem (CID 26904071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).