[(5-methyl-1,3-thiazol-2-yl)amino]-[2-(3-piperidin-4-yloxyphenyl)quinolin-8-yl]methanol

C25H26N4O2S — CID 163571886

IUPAC[(5-methyl-1,3-thiazol-2-yl)amino]-[2-(3-piperidin-4-yloxyphenyl)quinolin-8-yl]methanol
SMILESCc1cnc(NC(O)c2cccc3ccc(-c4cccc(OC5CCNCC5)c4)nc23)s1
InChIInChI=1S/C25H26N4O2S/c1-16-15-27-25(32-16)29-24(30)21-7-3-4-17-8-9-22(28-23(17)21)18-5-2-6-20(14-18)31-19-10-12-26-13-11-19/h2-9,14-15,19,24,26,30H,10-13H2,1H3,(H,27,29)
InChIKeyGABBFKAHCMYIRX-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.90
Rot. Bonds6

About [(5-methyl-1,3-thiazol-2-yl)amino]-[2-(3-piperidin-4-yloxyphenyl)quinolin-8-yl]methanol

[(5-methyl-1,3-thiazol-2-yl)amino]-[2-(3-piperidin-4-yloxyphenyl)quinolin-8-yl]methanol (PubChem CID 163571886) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is [(5-methyl-1,3-thiazol-2-yl)amino]-[2-(3-piperidin-4-yloxyphenyl)quinolin-8-yl]methanol.

Molecular Properties

Compound Name[(5-methyl-1,3-thiazol-2-yl)amino]-[2-(3-piperidin-4-yloxyphenyl)quinolin-8-yl]methanol
PubChem CID163571886
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name[(5-methyl-1,3-thiazol-2-yl)amino]-[2-(3-piperidin-4-yloxyphenyl)quinolin-8-yl]methanol
SMILESCc1cnc(NC(O)c2cccc3ccc(-c4cccc(OC5CCNCC5)c4)nc23)s1
InChIInChI=1S/C25H26N4O2S/c1-16-15-27-25(32-16)29-24(30)21-7-3-4-17-8-9-22(28-23(17)21)18-5-2-6-20(14-18)31-19-10-12-26-13-11-19/h2-9,14-15,19,24,26,30H,10-13H2,1H3,(H,27,29)
InChIKeyGABBFKAHCMYIRX-UHFFFAOYSA-N
XLogP4.90
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5-methyl-1,3-thiazol-2-yl)amino]-[2-(3-piperidin-4-yloxyphenyl)quinolin-8-yl]methanol?
The IUPAC name of [(5-methyl-1,3-thiazol-2-yl)amino]-[2-(3-piperidin-4-yloxyphenyl)quinolin-8-yl]methanol (CID 163571886) is [(5-methyl-1,3-thiazol-2-yl)amino]-[2-(3-piperidin-4-yloxyphenyl)quinolin-8-yl]methanol.
What is the SMILES notation for [(5-methyl-1,3-thiazol-2-yl)amino]-[2-(3-piperidin-4-yloxyphenyl)quinolin-8-yl]methanol?
The canonical SMILES for [(5-methyl-1,3-thiazol-2-yl)amino]-[2-(3-piperidin-4-yloxyphenyl)quinolin-8-yl]methanol is Cc1cnc(NC(O)c2cccc3ccc(-c4cccc(OC5CCNCC5)c4)nc23)s1.
What is the InChIKey of [(5-methyl-1,3-thiazol-2-yl)amino]-[2-(3-piperidin-4-yloxyphenyl)quinolin-8-yl]methanol?
The InChIKey is GABBFKAHCMYIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-16-15-27-25(32-16)29-24(30)21-7-3-4-17-8-9-22(28-23(17)21)18-5-2-6-20(14-18)31-19-10-12-26-13-11-19/h2-9,14-15,19,24,26,30H,10-13H2,1H3,(H,27,29).
What are the key properties of [(5-methyl-1,3-thiazol-2-yl)amino]-[2-(3-piperidin-4-yloxyphenyl)quinolin-8-yl]methanol?
[(5-methyl-1,3-thiazol-2-yl)amino]-[2-(3-piperidin-4-yloxyphenyl)quinolin-8-yl]methanol has a molecular weight of 446.58 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-methyl-1,3-thiazol-2-yl)amino]-[2-(3-piperidin-4-yloxyphenyl)quinolin-8-yl]methanol is sourced from PubChem (CID 163571886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).