N-[[4-(4-tert-butylphenoxy)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide

C37H31N3O2S — CID 127043935

IUPACN-[[4-(4-tert-butylphenoxy)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(Oc2ccc(CNC(=O)c3c(-c4ccc5sc6ccccc6c5c4)nc4ccccn34)cc2)cc1
InChIInChI=1S/C37H31N3O2S/c1-37(2,3)26-14-18-28(19-15-26)42-27-16-11-24(12-17-27)23-38-36(41)35-34(39-33-10-6-7-21-40(33)35)25-13-20-32-30(22-25)29-8-4-5-9-31(29)43-32/h4-22H,23H2,1-3H3,(H,38,41)
InChIKeyYHWFHIQKTFYXQM-UHFFFAOYSA-N
MW581.74 g/mol
LogP9.39
Rot. Bonds6

About N-[[4-(4-tert-butylphenoxy)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide

N-[[4-(4-tert-butylphenoxy)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 127043935) has the molecular formula C37H31N3O2S and a molecular weight of 581.74 g/mol. Its IUPAC name is N-[[4-(4-tert-butylphenoxy)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-tert-butylphenoxy)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide
PubChem CID127043935
Molecular FormulaC37H31N3O2S
Molecular Weight581.74 g/mol
Exact Mass581.21
IUPAC NameN-[[4-(4-tert-butylphenoxy)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(Oc2ccc(CNC(=O)c3c(-c4ccc5sc6ccccc6c5c4)nc4ccccn34)cc2)cc1
InChIInChI=1S/C37H31N3O2S/c1-37(2,3)26-14-18-28(19-15-26)42-27-16-11-24(12-17-27)23-38-36(41)35-34(39-33-10-6-7-21-40(33)35)25-13-20-32-30(22-25)29-8-4-5-9-31(29)43-32/h4-22H,23H2,1-3H3,(H,38,41)
InChIKeyYHWFHIQKTFYXQM-UHFFFAOYSA-N
XLogP9.39
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-tert-butylphenoxy)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[[4-(4-tert-butylphenoxy)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide (CID 127043935) is N-[[4-(4-tert-butylphenoxy)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(4-tert-butylphenoxy)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-(4-tert-butylphenoxy)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide is CC(C)(C)c1ccc(Oc2ccc(CNC(=O)c3c(-c4ccc5sc6ccccc6c5c4)nc4ccccn34)cc2)cc1.
What is the InChIKey of N-[[4-(4-tert-butylphenoxy)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is YHWFHIQKTFYXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N3O2S/c1-37(2,3)26-14-18-28(19-15-26)42-27-16-11-24(12-17-27)23-38-36(41)35-34(39-33-10-6-7-21-40(33)35)25-13-20-32-30(22-25)29-8-4-5-9-31(29)43-32/h4-22H,23H2,1-3H3,(H,38,41).
What are the key properties of N-[[4-(4-tert-butylphenoxy)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide?
N-[[4-(4-tert-butylphenoxy)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 581.74 g/mol, XLogP of 9.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-tert-butylphenoxy)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 127043935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).