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

C21H22N4O3S — CID 135722483

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

2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135722483) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
• PubChem CID: 135722483
• Molecular Formula: C21H22N4O3S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.14
• IUPAC Name: 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
• SMILES: COc1cc2nc(CN(C)[C@@H](C)c3nc4ccccc4s3)[nH]c(=O)c2cc1OC
• InChI: InChI=1S/C21H22N4O3S/c1-12(21-23-14-7-5-6-8-18(14)29-21)25(2)11-19-22-15-10-17(28-4)16(27-3)9-13(15)20(26)24-19/h5-10,12H,11H2,1-4H3,(H,22,24,26)/t12-/m0/s1
• InChIKey: TXUSUZSNKTVCEU-LBPRGKRZSA-N
• XLogP: 3.74
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?

The IUPAC name of 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135722483) is 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

What is the SMILES notation for 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?

The canonical SMILES for 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CN(C)[C@@H](C)c3nc4ccccc4s3)[nH]c(=O)c2cc1OC.

What is the InChIKey of 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?

The InChIKey is TXUSUZSNKTVCEU-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-12(21-23-14-7-5-6-8-18(14)29-21)25(2)11-19-22-15-10-17(28-4)16(27-3)9-13(15)20(26)24-19/h5-10,12H,11H2,1-4H3,(H,22,24,26)/t12-/m0/s1.

What are the key properties of 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?

2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 410.50 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135722483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).