3-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]-4-methylphenol

C23H24N4O2S — CID 44532521

IUPAC3-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]-4-methylphenol
SMILESCOCCNCc1ncsc1-c1ccc2c(Nc3cc(O)ccc3C)ccnc2c1
InChIInChI=1S/C23H24N4O2S/c1-15-3-5-17(28)12-20(15)27-19-7-8-25-21-11-16(4-6-18(19)21)23-22(26-14-30-23)13-24-9-10-29-2/h3-8,11-12,14,24,28H,9-10,13H2,1-2H3,(H,25,27)
InChIKeyXIFHJBVSQBINEO-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.85
Rot. Bonds8

About 3-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]-4-methylphenol

3-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]-4-methylphenol (PubChem CID 44532521) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 3-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]-4-methylphenol.

Molecular Properties

Compound Name3-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]-4-methylphenol
PubChem CID44532521
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name3-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]-4-methylphenol
SMILESCOCCNCc1ncsc1-c1ccc2c(Nc3cc(O)ccc3C)ccnc2c1
InChIInChI=1S/C23H24N4O2S/c1-15-3-5-17(28)12-20(15)27-19-7-8-25-21-11-16(4-6-18(19)21)23-22(26-14-30-23)13-24-9-10-29-2/h3-8,11-12,14,24,28H,9-10,13H2,1-2H3,(H,25,27)
InChIKeyXIFHJBVSQBINEO-UHFFFAOYSA-N
XLogP4.85
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]-4-methylphenol?
The IUPAC name of 3-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]-4-methylphenol (CID 44532521) is 3-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]-4-methylphenol.
What is the SMILES notation for 3-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]-4-methylphenol?
The canonical SMILES for 3-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]-4-methylphenol is COCCNCc1ncsc1-c1ccc2c(Nc3cc(O)ccc3C)ccnc2c1.
What is the InChIKey of 3-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]-4-methylphenol?
The InChIKey is XIFHJBVSQBINEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-15-3-5-17(28)12-20(15)27-19-7-8-25-21-11-16(4-6-18(19)21)23-22(26-14-30-23)13-24-9-10-29-2/h3-8,11-12,14,24,28H,9-10,13H2,1-2H3,(H,25,27).
What are the key properties of 3-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]-4-methylphenol?
3-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]-4-methylphenol has a molecular weight of 420.54 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]-4-methylphenol is sourced from PubChem (CID 44532521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).