4-[[1-[3-(3-dibenzothiophen-4-ylphenyl)imidazole-4-carbonyl]piperidin-4-yl]methyl]benzamide

C35H30N4O2S — CID 46102879

IUPAC4-[[1-[3-(3-dibenzothiophen-4-ylphenyl)imidazole-4-carbonyl]piperidin-4-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CC2CCN(C(=O)c3cncn3-c3cccc(-c4cccc5c4sc4ccccc45)c3)CC2)cc1
InChIInChI=1S/C35H30N4O2S/c36-34(40)25-13-11-23(12-14-25)19-24-15-17-38(18-16-24)35(41)31-21-37-22-39(31)27-6-3-5-26(20-27)28-8-4-9-30-29-7-1-2-10-32(29)42-33(28)30/h1-14,20-22,24H,15-19H2,(H2,36,40)
InChIKeyLBXTYBMIKHCLDD-UHFFFAOYSA-N
MW570.72 g/mol
LogP7.10
Rot. Bonds6

About 4-[[1-[3-(3-dibenzothiophen-4-ylphenyl)imidazole-4-carbonyl]piperidin-4-yl]methyl]benzamide

4-[[1-[3-(3-dibenzothiophen-4-ylphenyl)imidazole-4-carbonyl]piperidin-4-yl]methyl]benzamide (PubChem CID 46102879) has the molecular formula C35H30N4O2S and a molecular weight of 570.72 g/mol. Its IUPAC name is 4-[[1-[3-(3-dibenzothiophen-4-ylphenyl)imidazole-4-carbonyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[1-[3-(3-dibenzothiophen-4-ylphenyl)imidazole-4-carbonyl]piperidin-4-yl]methyl]benzamide
PubChem CID46102879
Molecular FormulaC35H30N4O2S
Molecular Weight570.72 g/mol
Exact Mass570.21
IUPAC Name4-[[1-[3-(3-dibenzothiophen-4-ylphenyl)imidazole-4-carbonyl]piperidin-4-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CC2CCN(C(=O)c3cncn3-c3cccc(-c4cccc5c4sc4ccccc45)c3)CC2)cc1
InChIInChI=1S/C35H30N4O2S/c36-34(40)25-13-11-23(12-14-25)19-24-15-17-38(18-16-24)35(41)31-21-37-22-39(31)27-6-3-5-26(20-27)28-8-4-9-30-29-7-1-2-10-32(29)42-33(28)30/h1-14,20-22,24H,15-19H2,(H2,36,40)
InChIKeyLBXTYBMIKHCLDD-UHFFFAOYSA-N
XLogP7.10
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-(3-dibenzothiophen-4-ylphenyl)imidazole-4-carbonyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-[[1-[3-(3-dibenzothiophen-4-ylphenyl)imidazole-4-carbonyl]piperidin-4-yl]methyl]benzamide (CID 46102879) is 4-[[1-[3-(3-dibenzothiophen-4-ylphenyl)imidazole-4-carbonyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-[[1-[3-(3-dibenzothiophen-4-ylphenyl)imidazole-4-carbonyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-[[1-[3-(3-dibenzothiophen-4-ylphenyl)imidazole-4-carbonyl]piperidin-4-yl]methyl]benzamide is NC(=O)c1ccc(CC2CCN(C(=O)c3cncn3-c3cccc(-c4cccc5c4sc4ccccc45)c3)CC2)cc1.
What is the InChIKey of 4-[[1-[3-(3-dibenzothiophen-4-ylphenyl)imidazole-4-carbonyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is LBXTYBMIKHCLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O2S/c36-34(40)25-13-11-23(12-14-25)19-24-15-17-38(18-16-24)35(41)31-21-37-22-39(31)27-6-3-5-26(20-27)28-8-4-9-30-29-7-1-2-10-32(29)42-33(28)30/h1-14,20-22,24H,15-19H2,(H2,36,40).
What are the key properties of 4-[[1-[3-(3-dibenzothiophen-4-ylphenyl)imidazole-4-carbonyl]piperidin-4-yl]methyl]benzamide?
4-[[1-[3-(3-dibenzothiophen-4-ylphenyl)imidazole-4-carbonyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 570.72 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-(3-dibenzothiophen-4-ylphenyl)imidazole-4-carbonyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 46102879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).