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

C18H26N2O2S2 — CID 87022112

IUPAC4-(1,3-dithiolan-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide
SMILESCCCNC(=O)CN(CCC)C(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C18H26N2O2S2/c1-3-9-19-16(21)13-20(10-4-2)17(22)14-5-7-15(8-6-14)18-23-11-12-24-18/h5-8,18H,3-4,9-13H2,1-2H3,(H,19,21)
InChIKeyCRPULXFBFADOBS-UHFFFAOYSA-N
MW366.55 g/mol
LogP3.54
Rot. Bonds8

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

4-(1,3-dithiolan-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide (PubChem CID 87022112) has the molecular formula C18H26N2O2S2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide
PubChem CID87022112
Molecular FormulaC18H26N2O2S2
Molecular Weight366.55 g/mol
Exact Mass366.14
IUPAC Name4-(1,3-dithiolan-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide
SMILESCCCNC(=O)CN(CCC)C(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C18H26N2O2S2/c1-3-9-19-16(21)13-20(10-4-2)17(22)14-5-7-15(8-6-14)18-23-11-12-24-18/h5-8,18H,3-4,9-13H2,1-2H3,(H,19,21)
InChIKeyCRPULXFBFADOBS-UHFFFAOYSA-N
XLogP3.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 7972240
2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid
CID 119189107
6-fluoro-N-[2-oxo-2-(propylamino)ethyl]-N-propylpyridine-3-carboxamide
CID 63979339
4-[methoxy(methyl)sulfamoyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide
CID 55892850
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide
CID 55900495
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851137
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide
CID 27833473
N-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 78882701
N-(1-aminopropan-2-yl)-4-(1,3-dithiolan-2-yl)-N-methylbenzamide
CID 119582994
4-(1,3-dithiolan-2-yl)-N-ethyl-N-phenylbenzamide
CID 86977726
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide
CID 41076534
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-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide (CID 87022112) is 4-(1,3-dithiolan-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide is CCCNC(=O)CN(CCC)C(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide?
The InChIKey is CRPULXFBFADOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S2/c1-3-9-19-16(21)13-20(10-4-2)17(22)14-5-7-15(8-6-14)18-23-11-12-24-18/h5-8,18H,3-4,9-13H2,1-2H3,(H,19,21).
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide?
4-(1,3-dithiolan-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide has a molecular weight of 366.55 g/mol, XLogP of 3.54, 8 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-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide is sourced from PubChem (CID 87022112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).