2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C23H24N4O3S — CID 135843393

IUPAC2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3CCCC(c4nc5ccccc5s4)C3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C23H24N4O3S/c1-29-18-10-15-17(11-19(18)30-2)24-21(26-22(15)28)13-27-9-5-6-14(12-27)23-25-16-7-3-4-8-20(16)31-23/h3-4,7-8,10-11,14H,5-6,9,12-13H2,1-2H3,(H,24,26,28)
InChIKeyWCOYNFSPCXGCAD-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.93
Rot. Bonds5

About 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135843393) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135843393
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3CCCC(c4nc5ccccc5s4)C3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C23H24N4O3S/c1-29-18-10-15-17(11-19(18)30-2)24-21(26-22(15)28)13-27-9-5-6-14(12-27)23-25-16-7-3-4-8-20(16)31-23/h3-4,7-8,10-11,14H,5-6,9,12-13H2,1-2H3,(H,24,26,28)
InChIKeyWCOYNFSPCXGCAD-UHFFFAOYSA-N
XLogP3.93
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135843393) is 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CN3CCCC(c4nc5ccccc5s4)C3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is WCOYNFSPCXGCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-29-18-10-15-17(11-19(18)30-2)24-21(26-22(15)28)13-27-9-5-6-14(12-27)23-25-16-7-3-4-8-20(16)31-23/h3-4,7-8,10-11,14H,5-6,9,12-13H2,1-2H3,(H,24,26,28).
What are the key properties of 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 436.54 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135843393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).