N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6,7-dimethoxyquinazolin-4-amine

C24H20N4O3S — CID 46225595

IUPACN-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OC)c(OC)cc12
InChIInChI=1S/C24H20N4O3S/c1-29-19-10-14(24-28-17-6-4-5-7-22(17)32-24)8-9-16(19)27-23-15-11-20(30-2)21(31-3)12-18(15)25-13-26-23/h4-13H,1-3H3,(H,25,26,27)
InChIKeyHPJSNEQIUZAEBL-UHFFFAOYSA-N
MW444.52 g/mol
LogP5.68
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6,7-dimethoxyquinazolin-4-amine

N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6,7-dimethoxyquinazolin-4-amine (PubChem CID 46225595) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6,7-dimethoxyquinazolin-4-amine
PubChem CID46225595
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OC)c(OC)cc12
InChIInChI=1S/C24H20N4O3S/c1-29-19-10-14(24-28-17-6-4-5-7-22(17)32-24)8-9-16(19)27-23-15-11-20(30-2)21(31-3)12-18(15)25-13-26-23/h4-13H,1-3H3,(H,25,26,27)
InChIKeyHPJSNEQIUZAEBL-UHFFFAOYSA-N
XLogP5.68
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6,7-dimethoxyquinazolin-4-amine (CID 46225595) is N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6,7-dimethoxyquinazolin-4-amine is COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OC)c(OC)cc12.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is HPJSNEQIUZAEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-29-19-10-14(24-28-17-6-4-5-7-22(17)32-24)8-9-16(19)27-23-15-11-20(30-2)21(31-3)12-18(15)25-13-26-23/h4-13H,1-3H3,(H,25,26,27).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6,7-dimethoxyquinazolin-4-amine?
N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 444.52 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 46225595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).