4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide

C16H22N2O2S2 — CID 7972240

IUPAC4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
SMILESCCCNC(=O)CN(C)C(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C16H22N2O2S2/c1-3-8-17-14(19)11-18(2)15(20)12-4-6-13(7-5-12)16-21-9-10-22-16/h4-7,16H,3,8-11H2,1-2H3,(H,17,19)
InChIKeyWNFAPUYEORCGQB-UHFFFAOYSA-N
MW338.50 g/mol
LogP2.76
Rot. Bonds6

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

4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide (PubChem CID 7972240) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
PubChem CID7972240
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Name4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
SMILESCCCNC(=O)CN(C)C(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C16H22N2O2S2/c1-3-8-17-14(19)11-18(2)15(20)12-4-6-13(7-5-12)16-21-9-10-22-16/h4-7,16H,3,8-11H2,1-2H3,(H,17,19)
InChIKeyWNFAPUYEORCGQB-UHFFFAOYSA-N
XLogP2.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-dithiolan-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide
CID 87022112
N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide
CID 31550657
4-iodo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 47097429
N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 60636554
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851137
N-methyl-4-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 7780191
N-(1-aminopropan-2-yl)-4-(1,3-dithiolan-2-yl)-N-methylbenzamide
CID 119582994
3,5-diamino-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 61115445
3-hydroxy-4-iodo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 104627430
4-(1,3-dithiolan-2-yl)-N-ethyl-N-phenylbenzamide
CID 86977726
3-iodo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 7972299
4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide
CID 18161968

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide (CID 7972240) is 4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide is CCCNC(=O)CN(C)C(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide?
The InChIKey is WNFAPUYEORCGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-3-8-17-14(19)11-18(2)15(20)12-4-6-13(7-5-12)16-21-9-10-22-16/h4-7,16H,3,8-11H2,1-2H3,(H,17,19).
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide?
4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide has a molecular weight of 338.50 g/mol, XLogP of 2.76, 6 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-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide is sourced from PubChem (CID 7972240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).