N-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine

C22H18N4O2S — CID 67890762

IUPACN-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine
SMILESCOc1ccccc1Oc1nc(C#CCCNc2ncnc3ccccc23)cs1
InChIInChI=1S/C22H18N4O2S/c1-27-19-11-4-5-12-20(19)28-22-26-16(14-29-22)8-6-7-13-23-21-17-9-2-3-10-18(17)24-15-25-21/h2-5,9-12,14-15H,7,13H2,1H3,(H,23,24,25)
InChIKeyZDYWIDHKKWBMKH-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.74
Rot. Bonds6

About N-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine

N-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine (PubChem CID 67890762) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine
PubChem CID67890762
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC NameN-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine
SMILESCOc1ccccc1Oc1nc(C#CCCNc2ncnc3ccccc23)cs1
InChIInChI=1S/C22H18N4O2S/c1-27-19-11-4-5-12-20(19)28-22-26-16(14-29-22)8-6-7-13-23-21-17-9-2-3-10-18(17)24-15-25-21/h2-5,9-12,14-15H,7,13H2,1H3,(H,23,24,25)
InChIKeyZDYWIDHKKWBMKH-UHFFFAOYSA-N
XLogP4.74
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile
CID 67610155
N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine
CID 67890166
N-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine
CID 67601884
N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine
CID 67604240
N-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
CID 67890203
N-[4-(4-trimethylsilylphenyl)but-3-ynyl]quinazolin-4-amine
CID 67890163
N-[4-[4-(dimethylamino)phenyl]but-3-ynyl]quinazolin-4-amine
CID 67890191
N-[4-(4-butylphenyl)but-3-ynyl]quinazolin-4-amine
CID 67890159
N-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-amine
CID 701177
[3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol
CID 67604958
N-[2-(4-methoxyphenoxy)ethyl]quinazolin-4-amine
CID 12928811
N-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
CID 67890201

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine?
The IUPAC name of N-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine (CID 67890762) is N-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine?
The canonical SMILES for N-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine is COc1ccccc1Oc1nc(C#CCCNc2ncnc3ccccc23)cs1.
What is the InChIKey of N-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine?
The InChIKey is ZDYWIDHKKWBMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-27-19-11-4-5-12-20(19)28-22-26-16(14-29-22)8-6-7-13-23-21-17-9-2-3-10-18(17)24-15-25-21/h2-5,9-12,14-15H,7,13H2,1H3,(H,23,24,25).
What are the key properties of N-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine?
N-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine has a molecular weight of 402.48 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine is sourced from PubChem (CID 67890762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).