4-(1,3-dithiolan-2-yl)-N-[1-(2-methoxyphenyl)ethyl]benzamide

C19H21NO2S2 — CID 78771363

IUPAC4-(1,3-dithiolan-2-yl)-N-[1-(2-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccccc1C(C)NC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C19H21NO2S2/c1-13(16-5-3-4-6-17(16)22-2)20-18(21)14-7-9-15(10-8-14)19-23-11-12-24-19/h3-10,13,19H,11-12H2,1-2H3,(H,20,21)
InChIKeyXRHNKGUPFKSQTL-UHFFFAOYSA-N
MW359.52 g/mol
LogP4.66
Rot. Bonds5

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

4-(1,3-dithiolan-2-yl)-N-[1-(2-methoxyphenyl)ethyl]benzamide (PubChem CID 78771363) has the molecular formula C19H21NO2S2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-[1-(2-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-[1-(2-methoxyphenyl)ethyl]benzamide
PubChem CID78771363
Molecular FormulaC19H21NO2S2
Molecular Weight359.52 g/mol
Exact Mass359.10
IUPAC Name4-(1,3-dithiolan-2-yl)-N-[1-(2-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccccc1C(C)NC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C19H21NO2S2/c1-13(16-5-3-4-6-17(16)22-2)20-18(21)14-7-9-15(10-8-14)19-23-11-12-24-19/h3-10,13,19H,11-12H2,1-2H3,(H,20,21)
InChIKeyXRHNKGUPFKSQTL-UHFFFAOYSA-N
XLogP4.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-propan-2-yloxybenzamide
CID 26618887
N-[(1S)-1-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 51474665
4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 81389735
4-cyano-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 7719116
4-(1,3-dithian-2-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 24660553
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 25496336
3-fluoro-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 27787598
N-[(1S)-1-(2-methoxyphenyl)ethyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 97313653
N-[1-(2-methoxyphenyl)ethyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 75461927
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-propoxybenzamide
CID 26882953
4-(1,3-dithian-2-yl)-N-[(1R)-1-pyridin-2-ylethyl]benzamide
CID 35941522
6-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 26618870

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[1-(2-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[1-(2-methoxyphenyl)ethyl]benzamide (CID 78771363) is 4-(1,3-dithiolan-2-yl)-N-[1-(2-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-[1-(2-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-[1-(2-methoxyphenyl)ethyl]benzamide is COc1ccccc1C(C)NC(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-[1-(2-methoxyphenyl)ethyl]benzamide?
The InChIKey is XRHNKGUPFKSQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S2/c1-13(16-5-3-4-6-17(16)22-2)20-18(21)14-7-9-15(10-8-14)19-23-11-12-24-19/h3-10,13,19H,11-12H2,1-2H3,(H,20,21).
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-[1-(2-methoxyphenyl)ethyl]benzamide?
4-(1,3-dithiolan-2-yl)-N-[1-(2-methoxyphenyl)ethyl]benzamide has a molecular weight of 359.52 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)-N-[1-(2-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 78771363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).