4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide

C20H22N2O2S2 — CID 75416504

IUPAC4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide
SMILESO=C(Nc1cccc(N2CCOCC2)c1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C20H22N2O2S2/c23-19(15-4-6-16(7-5-15)20-25-12-13-26-20)21-17-2-1-3-18(14-17)22-8-10-24-11-9-22/h1-7,14,20H,8-13H2,(H,21,23)
InChIKeyLWWUGVQNRPGEOC-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.25
Rot. Bonds4

About 4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide

4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide (PubChem CID 75416504) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide
PubChem CID75416504
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide
SMILESO=C(Nc1cccc(N2CCOCC2)c1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C20H22N2O2S2/c23-19(15-4-6-16(7-5-15)20-25-12-13-26-20)21-17-2-1-3-18(14-17)22-8-10-24-11-9-22/h1-7,14,20H,8-13H2,(H,21,23)
InChIKeyLWWUGVQNRPGEOC-UHFFFAOYSA-N
XLogP4.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-morpholin-4-ylphenyl)benzene-1,4-dicarboxamide
CID 86821841
4-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 142713208
3-bromo-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362330
3-(carbamoylamino)-N-(3-morpholin-4-ylphenyl)benzamide
CID 86821869
4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide
CID 8761867
3-bromo-5-fluoro-N-(3-morpholin-4-ylphenyl)benzamide
CID 110613015
4-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-morpholin-4-ylphenyl)benzamide
CID 55951793
2-fluoro-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362329
4-bromo-3-(dimethylsulfamoyl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 55978304
2,5-dichloro-N-(3-morpholin-4-ylphenyl)benzamide
CID 55952430
3-[[4-(1,3-dithian-2-yl)benzoyl]amino]-N-methylbenzamide
CID 18208547
2,2-dimethyl-N-(3-morpholin-4-ylphenyl)propanamide
CID 47342308

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide (CID 75416504) is 4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide is O=C(Nc1cccc(N2CCOCC2)c1)c1ccc(C2SCCS2)cc1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide?
The InChIKey is LWWUGVQNRPGEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c23-19(15-4-6-16(7-5-15)20-25-12-13-26-20)21-17-2-1-3-18(14-17)22-8-10-24-11-9-22/h1-7,14,20H,8-13H2,(H,21,23).
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide?
4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide has a molecular weight of 386.54 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide is sourced from PubChem (CID 75416504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).