3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

C28H30N8O2S — CID 3182425

About 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3182425) has the molecular formula C28H30N8O2S and a molecular weight of 542.67 g/mol. Its IUPAC name is 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 3182425
• Molecular Formula: C28H30N8O2S
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.22
• IUPAC Name: 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1
• InChI: InChI=1S/C28H30N8O2S/c1-18-8-9-22-19(15-18)16-21(27(37)29-22)25(26-31-32-33-36(26)17-20-5-4-14-38-20)34-10-12-35(13-11-34)28-30-23-6-2-3-7-24(23)39-28/h2-3,6-9,15-16,20,25H,4-5,10-14,17H2,1H3,(H,29,37)
• InChIKey: WSSHXRYFMXDSCC-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 105.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 3182425) is 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1.

What is the InChIKey of 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is WSSHXRYFMXDSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2S/c1-18-8-9-22-19(15-18)16-21(27(37)29-22)25(26-31-32-33-36(26)17-20-5-4-14-38-20)34-10-12-35(13-11-34)28-30-23-6-2-3-7-24(23)39-28/h2-3,6-9,15-16,20,25H,4-5,10-14,17H2,1H3,(H,29,37).

What are the key properties of 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 542.67 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3182425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).