2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)ethanol

C25H22ClN5O2S — CID 71053251

IUPAC2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)ethanol
SMILESCc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3C(CO)c3nccs3)c2n1
InChIInChI=1S/C25H22ClN5O2S/c1-15-10-17(22-6-7-29-31(22)2)16-4-3-5-23(24(16)30-15)33-14-20-18(11-27-12-21(20)26)19(13-32)25-28-8-9-34-25/h3-12,19,32H,13-14H2,1-2H3
InChIKeyRGWYUZPLQRAUGL-UHFFFAOYSA-N
MW492.00 g/mol
LogP5.15
Rot. Bonds7

About 2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)ethanol

2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)ethanol (PubChem CID 71053251) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is 2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)ethanol.

Molecular Properties

Compound Name2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)ethanol
PubChem CID71053251
Molecular FormulaC25H22ClN5O2S
Molecular Weight492.00 g/mol
Exact Mass491.12
IUPAC Name2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)ethanol
SMILESCc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3C(CO)c3nccs3)c2n1
InChIInChI=1S/C25H22ClN5O2S/c1-15-10-17(22-6-7-29-31(22)2)16-4-3-5-23(24(16)30-15)33-14-20-18(11-27-12-21(20)26)19(13-32)25-28-8-9-34-25/h3-12,19,32H,13-14H2,1-2H3
InChIKeyRGWYUZPLQRAUGL-UHFFFAOYSA-N
XLogP5.15
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)ethanol?
The IUPAC name of 2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)ethanol (CID 71053251) is 2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)ethanol.
What is the SMILES notation for 2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)ethanol?
The canonical SMILES for 2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)ethanol is Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3C(CO)c3nccs3)c2n1.
What is the InChIKey of 2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)ethanol?
The InChIKey is RGWYUZPLQRAUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c1-15-10-17(22-6-7-29-31(22)2)16-4-3-5-23(24(16)30-15)33-14-20-18(11-27-12-21(20)26)19(13-32)25-28-8-9-34-25/h3-12,19,32H,13-14H2,1-2H3.
What are the key properties of 2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)ethanol?
2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)ethanol has a molecular weight of 492.00 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)ethanol is sourced from PubChem (CID 71053251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).