3-[1-[2-chloro-4-[3-(methylamino)propyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide

C24H25ClN4O2S — CID 67437843

IUPAC3-[1-[2-chloro-4-[3-(methylamino)propyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESCNCCCc1ccc(C(C)Oc2cc(-c3cnc4ccccn34)sc2C(N)=O)c(Cl)c1
InChIInChI=1S/C24H25ClN4O2S/c1-15(17-9-8-16(12-18(17)25)6-5-10-27-2)31-20-13-21(32-23(20)24(26)30)19-14-28-22-7-3-4-11-29(19)22/h3-4,7-9,11-15,27H,5-6,10H2,1-2H3,(H2,26,30)
InChIKeyVAKSKOROPVJUDF-UHFFFAOYSA-N
MW469.01 g/mol
LogP5.11
Rot. Bonds9

About 3-[1-[2-chloro-4-[3-(methylamino)propyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide

3-[1-[2-chloro-4-[3-(methylamino)propyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (PubChem CID 67437843) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is 3-[1-[2-chloro-4-[3-(methylamino)propyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-[1-[2-chloro-4-[3-(methylamino)propyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
PubChem CID67437843
Molecular FormulaC24H25ClN4O2S
Molecular Weight469.01 g/mol
Exact Mass468.14
IUPAC Name3-[1-[2-chloro-4-[3-(methylamino)propyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESCNCCCc1ccc(C(C)Oc2cc(-c3cnc4ccccn34)sc2C(N)=O)c(Cl)c1
InChIInChI=1S/C24H25ClN4O2S/c1-15(17-9-8-16(12-18(17)25)6-5-10-27-2)31-20-13-21(32-23(20)24(26)30)19-14-28-22-7-3-4-11-29(19)22/h3-4,7-9,11-15,27H,5-6,10H2,1-2H3,(H2,26,30)
InChIKeyVAKSKOROPVJUDF-UHFFFAOYSA-N
XLogP5.11
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-chloro-4-[3-(methylamino)propyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The IUPAC name of 3-[1-[2-chloro-4-[3-(methylamino)propyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (CID 67437843) is 3-[1-[2-chloro-4-[3-(methylamino)propyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-[1-[2-chloro-4-[3-(methylamino)propyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The canonical SMILES for 3-[1-[2-chloro-4-[3-(methylamino)propyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is CNCCCc1ccc(C(C)Oc2cc(-c3cnc4ccccn34)sc2C(N)=O)c(Cl)c1.
What is the InChIKey of 3-[1-[2-chloro-4-[3-(methylamino)propyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The InChIKey is VAKSKOROPVJUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c1-15(17-9-8-16(12-18(17)25)6-5-10-27-2)31-20-13-21(32-23(20)24(26)30)19-14-28-22-7-3-4-11-29(19)22/h3-4,7-9,11-15,27H,5-6,10H2,1-2H3,(H2,26,30).
What are the key properties of 3-[1-[2-chloro-4-[3-(methylamino)propyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
3-[1-[2-chloro-4-[3-(methylamino)propyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide has a molecular weight of 469.01 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-chloro-4-[3-(methylamino)propyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 67437843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).