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

C22H21N3O2S2 — CID 22830690

IUPAC4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
SMILESCn1ccnc1C(=O)c1ccc(NC(=O)c2ccc(C3SCCCS3)cc2)cc1
InChIInChI=1S/C22H21N3O2S2/c1-25-12-11-23-20(25)19(26)15-7-9-18(10-8-15)24-21(27)16-3-5-17(6-4-16)22-28-13-2-14-29-22/h3-12,22H,2,13-14H2,1H3,(H,24,27)
InChIKeyCGYDGBSIQBXHJJ-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.77
Rot. Bonds5

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

4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide (PubChem CID 22830690) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
PubChem CID22830690
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
SMILESCn1ccnc1C(=O)c1ccc(NC(=O)c2ccc(C3SCCCS3)cc2)cc1
InChIInChI=1S/C22H21N3O2S2/c1-25-12-11-23-20(25)19(26)15-7-9-18(10-8-15)24-21(27)16-3-5-17(6-4-16)22-28-13-2-14-29-22/h3-12,22H,2,13-14H2,1H3,(H,24,27)
InChIKeyCGYDGBSIQBXHJJ-UHFFFAOYSA-N
XLogP4.77
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1-methylimidazole-2-carbonyl)phenyl]pyridine-4-carboxamide
CID 17414915
4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide
CID 87008562
4-methoxy-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 17427516
3,5-dimethyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 51187656
6-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pyridine-3-carboxamide
CID 18149133
4-(difluoromethylsulfanyl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 18206147
4-(1,3-dithian-2-yl)-N-(1-methylpyrazol-3-yl)benzamide
CID 18152630
N-[4-(1-methylimidazole-2-carbonyl)phenyl]oxolane-2-carboxamide
CID 51187686
4-(1,3-dithiolan-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 26907180
N-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide
CID 86860524
N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 30970419
2-cyclopentylsulfanyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pyridine-3-carboxamide
CID 55876154

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide?
The IUPAC name of 4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide (CID 22830690) is 4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide.
What is the SMILES notation for 4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide?
The canonical SMILES for 4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide is Cn1ccnc1C(=O)c1ccc(NC(=O)c2ccc(C3SCCCS3)cc2)cc1.
What is the InChIKey of 4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide?
The InChIKey is CGYDGBSIQBXHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-25-12-11-23-20(25)19(26)15-7-9-18(10-8-15)24-21(27)16-3-5-17(6-4-16)22-28-13-2-14-29-22/h3-12,22H,2,13-14H2,1H3,(H,24,27).
What are the key properties of 4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide?
4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide has a molecular weight of 423.56 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide is sourced from PubChem (CID 22830690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).