4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide

C21H21N3OS2 — CID 87008562

IUPAC4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide
SMILESCn1ccnc1-c1cccc(NC(=O)c2ccc(C3SCCCS3)cc2)c1
InChIInChI=1S/C21H21N3OS2/c1-24-11-10-22-19(24)17-4-2-5-18(14-17)23-20(25)15-6-8-16(9-7-15)21-26-12-3-13-27-21/h2,4-11,14,21H,3,12-13H2,1H3,(H,23,25)
InChIKeyKWHSRHYWWNDMMC-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.21
Rot. Bonds4

About 4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide

4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide (PubChem CID 87008562) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide
PubChem CID87008562
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC Name4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide
SMILESCn1ccnc1-c1cccc(NC(=O)c2ccc(C3SCCCS3)cc2)c1
InChIInChI=1S/C21H21N3OS2/c1-24-11-10-22-19(24)17-4-2-5-18(14-17)23-20(25)15-6-8-16(9-7-15)21-26-12-3-13-27-21/h2,4-11,14,21H,3,12-13H2,1H3,(H,23,25)
InChIKeyKWHSRHYWWNDMMC-UHFFFAOYSA-N
XLogP5.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 22830690
3-[[4-(1,3-dithian-2-yl)benzoyl]amino]-N-methylbenzamide
CID 18208547
4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 46807139
4-(1,3-dithian-2-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38206907
N-[3-(1-methylimidazol-2-yl)phenyl]furan-2-carboxamide
CID 136578540
N-[3-(1-methylimidazol-2-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 84584319
1-amino-N-[3-(1-methylimidazol-2-yl)phenyl]cyclopentane-1-carboxamide
CID 119856062
N-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 26129053
5-methyl-N-[3-(1-methylimidazol-2-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 60557129
4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide
CID 8761867
4-(1,3-dithian-2-yl)-N-(1-methylpyrazol-3-yl)benzamide
CID 18152630
N-[3-(1-methylimidazol-2-yl)phenyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 136578744

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide?
The IUPAC name of 4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide (CID 87008562) is 4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide?
The canonical SMILES for 4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide is Cn1ccnc1-c1cccc(NC(=O)c2ccc(C3SCCCS3)cc2)c1.
What is the InChIKey of 4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide?
The InChIKey is KWHSRHYWWNDMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS2/c1-24-11-10-22-19(24)17-4-2-5-18(14-17)23-20(25)15-6-8-16(9-7-15)21-26-12-3-13-27-21/h2,4-11,14,21H,3,12-13H2,1H3,(H,23,25).
What are the key properties of 4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide?
4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide has a molecular weight of 395.55 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 87008562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).