3-[(1R)-1-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide

C25H27ClN4O3S — CID 45270344

IUPAC3-[(1R)-1-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)CO)cc1Cl
InChIInChI=1S/C25H27ClN4O3S/c1-15(17-8-7-16(10-18(17)26)12-29-25(2,3)14-31)33-20-11-21(34-23(20)24(27)32)19-13-28-22-6-4-5-9-30(19)22/h4-11,13,15,29,31H,12,14H2,1-3H3,(H2,27,32)/t15-/m1/s1
InChIKeyRQZOGSGNDJUFMB-OAHLLOKOSA-N
MW499.04 g/mol
LogP4.82
Rot. Bonds9

About 3-[(1R)-1-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide

3-[(1R)-1-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (PubChem CID 45270344) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 3-[(1R)-1-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
PubChem CID45270344
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC Name3-[(1R)-1-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)CO)cc1Cl
InChIInChI=1S/C25H27ClN4O3S/c1-15(17-8-7-16(10-18(17)26)12-29-25(2,3)14-31)33-20-11-21(34-23(20)24(27)32)19-13-28-22-6-4-5-9-30(19)22/h4-11,13,15,29,31H,12,14H2,1-3H3,(H2,27,32)/t15-/m1/s1
InChIKeyRQZOGSGNDJUFMB-OAHLLOKOSA-N
XLogP4.82
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (CID 45270344) is 3-[(1R)-1-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)CO)cc1Cl.
What is the InChIKey of 3-[(1R)-1-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The InChIKey is RQZOGSGNDJUFMB-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-15(17-8-7-16(10-18(17)26)12-29-25(2,3)14-31)33-20-11-21(34-23(20)24(27)32)19-13-28-22-6-4-5-9-30(19)22/h4-11,13,15,29,31H,12,14H2,1-3H3,(H2,27,32)/t15-/m1/s1.
What are the key properties of 3-[(1R)-1-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
3-[(1R)-1-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide has a molecular weight of 499.04 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 45270344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).