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

C28H32N4O2S — CID 45268586

IUPAC3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-cyclopropylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1C1CC1
InChIInChI=1S/C28H32N4O2S/c1-17(20-11-8-18(15-31-28(2,3)4)13-21(20)19-9-10-19)34-23-14-24(35-26(23)27(29)33)22-16-30-25-7-5-6-12-32(22)25/h5-8,11-14,16-17,19,31H,9-10,15H2,1-4H3,(H2,29,33)/t17-/m1/s1
InChIKeySIBOXTPPQFRWMZ-QGZVFWFLSA-N
MW488.66 g/mol
LogP6.07
Rot. Bonds8

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

3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-cyclopropylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (PubChem CID 45268586) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-cyclopropylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-cyclopropylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
PubChem CID45268586
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC Name3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-cyclopropylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1C1CC1
InChIInChI=1S/C28H32N4O2S/c1-17(20-11-8-18(15-31-28(2,3)4)13-21(20)19-9-10-19)34-23-14-24(35-26(23)27(29)33)22-16-30-25-7-5-6-12-32(22)25/h5-8,11-14,16-17,19,31H,9-10,15H2,1-4H3,(H2,29,33)/t17-/m1/s1
InChIKeySIBOXTPPQFRWMZ-QGZVFWFLSA-N
XLogP6.07
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 56.07
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-cyclopropylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-cyclopropylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (CID 45268586) is 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-cyclopropylphenyl]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-cyclopropylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-cyclopropylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1C1CC1.
What is the InChIKey of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-cyclopropylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The InChIKey is SIBOXTPPQFRWMZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-17(20-11-8-18(15-31-28(2,3)4)13-21(20)19-9-10-19)34-23-14-24(35-26(23)27(29)33)22-16-30-25-7-5-6-12-32(22)25/h5-8,11-14,16-17,19,31H,9-10,15H2,1-4H3,(H2,29,33)/t17-/m1/s1.
What are the key properties of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-cyclopropylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-cyclopropylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide has a molecular weight of 488.66 g/mol, XLogP of 6.07, 8 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-cyclopropylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 45268586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).