1-[4-ethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxy-2-methylpropan-2-ol

C21H27N3O3S — CID 88583674

IUPAC1-[4-ethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxy-2-methylpropan-2-ol
SMILESCCOc1cc(-c2csc(NC(C)C)n2)nc2cc(OCC(C)(C)O)ccc12
InChIInChI=1S/C21H27N3O3S/c1-6-26-19-10-17(18-11-28-20(24-18)22-13(2)3)23-16-9-14(7-8-15(16)19)27-12-21(4,5)25/h7-11,13,25H,6,12H2,1-5H3,(H,22,24)
InChIKeyXXWSLSURZRCSQT-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.73
Rot. Bonds8

About 1-[4-ethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxy-2-methylpropan-2-ol

1-[4-ethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxy-2-methylpropan-2-ol (PubChem CID 88583674) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[4-ethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxy-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-ethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxy-2-methylpropan-2-ol
PubChem CID88583674
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-[4-ethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxy-2-methylpropan-2-ol
SMILESCCOc1cc(-c2csc(NC(C)C)n2)nc2cc(OCC(C)(C)O)ccc12
InChIInChI=1S/C21H27N3O3S/c1-6-26-19-10-17(18-11-28-20(24-18)22-13(2)3)23-16-9-14(7-8-15(16)19)27-12-21(4,5)25/h7-11,13,25H,6,12H2,1-5H3,(H,22,24)
InChIKeyXXWSLSURZRCSQT-UHFFFAOYSA-N
XLogP4.73
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxy-2-methylpropan-2-ol?
The IUPAC name of 1-[4-ethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxy-2-methylpropan-2-ol (CID 88583674) is 1-[4-ethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxy-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-ethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxy-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-ethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxy-2-methylpropan-2-ol is CCOc1cc(-c2csc(NC(C)C)n2)nc2cc(OCC(C)(C)O)ccc12.
What is the InChIKey of 1-[4-ethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxy-2-methylpropan-2-ol?
The InChIKey is XXWSLSURZRCSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-6-26-19-10-17(18-11-28-20(24-18)22-13(2)3)23-16-9-14(7-8-15(16)19)27-12-21(4,5)25/h7-11,13,25H,6,12H2,1-5H3,(H,22,24).
What are the key properties of 1-[4-ethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxy-2-methylpropan-2-ol?
1-[4-ethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxy-2-methylpropan-2-ol has a molecular weight of 401.53 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxy-2-methylpropan-2-ol is sourced from PubChem (CID 88583674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).