3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide

C26H26ClN5O2S — CID 11720367

IUPAC3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccc(C#N)cn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C26H26ClN5O2S/c1-15(18-7-5-16(9-19(18)27)12-31-26(2,3)4)34-21-10-22(35-24(21)25(29)33)20-13-30-23-8-6-17(11-28)14-32(20)23/h5-10,13-15,31H,12H2,1-4H3,(H2,29,33)/t15-/m1/s1
InChIKeyGFZZYQOICPDYSE-OAHLLOKOSA-N
MW508.05 g/mol
LogP5.71
Rot. Bonds7

About 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide

3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide (PubChem CID 11720367) has the molecular formula C26H26ClN5O2S and a molecular weight of 508.05 g/mol. Its IUPAC name is 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide
PubChem CID11720367
Molecular FormulaC26H26ClN5O2S
Molecular Weight508.05 g/mol
Exact Mass507.15
IUPAC Name3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccc(C#N)cn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C26H26ClN5O2S/c1-15(18-7-5-16(9-19(18)27)12-31-26(2,3)4)34-21-10-22(35-24(21)25(29)33)20-13-30-23-8-6-17(11-28)14-32(20)23/h5-10,13-15,31H,12H2,1-4H3,(H2,29,33)/t15-/m1/s1
InChIKeyGFZZYQOICPDYSE-OAHLLOKOSA-N
XLogP5.71
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.05
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide (CID 11720367) is 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide is C[C@@H](Oc1cc(-c2cnc3ccc(C#N)cn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1Cl.
What is the InChIKey of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide?
The InChIKey is GFZZYQOICPDYSE-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H26ClN5O2S/c1-15(18-7-5-16(9-19(18)27)12-31-26(2,3)4)34-21-10-22(35-24(21)25(29)33)20-13-30-23-8-6-17(11-28)14-32(20)23/h5-10,13-15,31H,12H2,1-4H3,(H2,29,33)/t15-/m1/s1.
What are the key properties of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide?
3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide has a molecular weight of 508.05 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 11720367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).