[4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol

C22H22N4O3S — CID 5740

IUPAC[4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol
SMILESCCOc1cc2ncnc(Nc3cccc(-c4csc(CO)n4)c3)c2cc1OCC
InChIInChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)
InChIKeyZJESXGUODSBHSK-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.79
Rot. Bonds8

About [4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol

[4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol (PubChem CID 5740) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is [4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol.

Molecular Properties

Compound Name[4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol
PubChem CID5740
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name[4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol
SMILESCCOc1cc2ncnc(Nc3cccc(-c4csc(CO)n4)c3)c2cc1OCC
InChIInChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)
InChIKeyZJESXGUODSBHSK-UHFFFAOYSA-N
XLogP4.79
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol?
The IUPAC name of [4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol (CID 5740) is [4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol.
What is the SMILES notation for [4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol?
The canonical SMILES for [4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol is CCOc1cc2ncnc(Nc3cccc(-c4csc(CO)n4)c3)c2cc1OCC.
What is the InChIKey of [4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol?
The InChIKey is ZJESXGUODSBHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25).
What are the key properties of [4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol?
[4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol has a molecular weight of 422.51 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol is sourced from PubChem (CID 5740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).