3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide

C26H30N4O2S — CID 45273767

IUPAC3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESCc1cc(CNC(C)(C)C)ccc1[C@@H](C)Oc1cc(-c2cnc3ccccn23)sc1C(N)=O
InChIInChI=1S/C26H30N4O2S/c1-16-12-18(14-29-26(3,4)5)9-10-19(16)17(2)32-21-13-22(33-24(21)25(27)31)20-15-28-23-8-6-7-11-30(20)23/h6-13,15,17,29H,14H2,1-5H3,(H2,27,31)/t17-/m1/s1
InChIKeyJUIWNZRHTWSHBL-QGZVFWFLSA-N
MW462.62 g/mol
LogP5.50
Rot. Bonds7

About 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide

3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (PubChem CID 45273767) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
PubChem CID45273767
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESCc1cc(CNC(C)(C)C)ccc1[C@@H](C)Oc1cc(-c2cnc3ccccn23)sc1C(N)=O
InChIInChI=1S/C26H30N4O2S/c1-16-12-18(14-29-26(3,4)5)9-10-19(16)17(2)32-21-13-22(33-24(21)25(27)31)20-15-28-23-8-6-7-11-30(20)23/h6-13,15,17,29H,14H2,1-5H3,(H2,27,31)/t17-/m1/s1
InChIKeyJUIWNZRHTWSHBL-QGZVFWFLSA-N
XLogP5.50
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (CID 45273767) is 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is Cc1cc(CNC(C)(C)C)ccc1[C@@H](C)Oc1cc(-c2cnc3ccccn23)sc1C(N)=O.
What is the InChIKey of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The InChIKey is JUIWNZRHTWSHBL-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-16-12-18(14-29-26(3,4)5)9-10-19(16)17(2)32-21-13-22(33-24(21)25(27)31)20-15-28-23-8-6-7-11-30(20)23/h6-13,15,17,29H,14H2,1-5H3,(H2,27,31)/t17-/m1/s1.
What are the key properties of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 45273767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).