2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one

C21H24N4O4S — CID 131934206

About 2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 131934206) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

• Compound Name: 2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
• PubChem CID: 131934206
• Molecular Formula: C21H24N4O4S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.15
• IUPAC Name: 2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
• SMILES: Cc1cnccc1N1CCCN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)CC1
• InChI: InChI=1S/C21H24N4O4S/c1-16-15-22-9-7-18(16)23-10-4-11-24(14-13-23)20(26)8-12-25-21(27)17-5-2-3-6-19(17)30(25,28)29/h2-3,5-7,9,15H,4,8,10-14H2,1H3
• InChIKey: AAUJUZRUWOJWGL-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 90.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?

The IUPAC name of 2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 131934206) is 2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one.

What is the SMILES notation for 2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?

The canonical SMILES for 2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1cnccc1N1CCCN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)CC1.

What is the InChIKey of 2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?

The InChIKey is AAUJUZRUWOJWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-16-15-22-9-7-18(16)23-10-4-11-24(14-13-23)20(26)8-12-25-21(27)17-5-2-3-6-19(17)30(25,28)29/h2-3,5-7,9,15H,4,8,10-14H2,1H3.

What are the key properties of 2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?

2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 428.51 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 131934206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).