3-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(dimethylamino)methyl]quinazolin-4-one

C23H20N4O2S — CID 2104690

IUPAC3-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(dimethylamino)methyl]quinazolin-4-one
SMILESCN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(-c2cc3ccccc3o2)cs1
InChIInChI=1S/C23H20N4O2S/c1-26(2)12-21-24-17-9-5-4-8-16(17)23(28)27(21)13-22-25-18(14-30-22)20-11-15-7-3-6-10-19(15)29-20/h3-11,14H,12-13H2,1-2H3
InChIKeyUTVJAJZRXFBKKN-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.38
Rot. Bonds5

About 3-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(dimethylamino)methyl]quinazolin-4-one

3-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(dimethylamino)methyl]quinazolin-4-one (PubChem CID 2104690) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(dimethylamino)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(dimethylamino)methyl]quinazolin-4-one
PubChem CID2104690
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name3-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(dimethylamino)methyl]quinazolin-4-one
SMILESCN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(-c2cc3ccccc3o2)cs1
InChIInChI=1S/C23H20N4O2S/c1-26(2)12-21-24-17-9-5-4-8-16(17)23(28)27(21)13-22-25-18(14-30-22)20-11-15-7-3-6-10-19(15)29-20/h3-11,14H,12-13H2,1-2H3
InChIKeyUTVJAJZRXFBKKN-UHFFFAOYSA-N
XLogP4.38
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(dimethylamino)methyl]quinazolin-4-one?
The IUPAC name of 3-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(dimethylamino)methyl]quinazolin-4-one (CID 2104690) is 3-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(dimethylamino)methyl]quinazolin-4-one.
What is the SMILES notation for 3-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(dimethylamino)methyl]quinazolin-4-one?
The canonical SMILES for 3-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(dimethylamino)methyl]quinazolin-4-one is CN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(-c2cc3ccccc3o2)cs1.
What is the InChIKey of 3-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(dimethylamino)methyl]quinazolin-4-one?
The InChIKey is UTVJAJZRXFBKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-26(2)12-21-24-17-9-5-4-8-16(17)23(28)27(21)13-22-25-18(14-30-22)20-11-15-7-3-6-10-19(15)29-20/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 3-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(dimethylamino)methyl]quinazolin-4-one?
3-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(dimethylamino)methyl]quinazolin-4-one has a molecular weight of 416.51 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(dimethylamino)methyl]quinazolin-4-one is sourced from PubChem (CID 2104690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).