7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C19H26N2O4S2 — CID 53122035

About 7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 53122035) has the molecular formula C19H26N2O4S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: 7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
• PubChem CID: 53122035
• Molecular Formula: C19H26N2O4S2
• Molecular Weight: 410.56 g/mol
• Exact Mass: 410.13
• IUPAC Name: 7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
• SMILES: CC1CCN(C(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)CC1
• InChI: InChI=1S/C19H26N2O4S2/c1-13-5-8-21(9-6-13)19(23)11-14(2)27(24,25)15-3-4-17-16(12-15)20-18(22)7-10-26-17/h3-4,12-14H,5-11H2,1-2H3,(H,20,22)
• InChIKey: DXDGTGHTMYRMNE-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.56
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?

The IUPAC name of 7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 53122035) is 7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

What is the SMILES notation for 7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?

The canonical SMILES for 7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CC1CCN(C(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)CC1.

What is the InChIKey of 7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?

The InChIKey is DXDGTGHTMYRMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S2/c1-13-5-8-21(9-6-13)19(23)11-14(2)27(24,25)15-3-4-17-16(12-15)20-18(22)7-10-26-17/h3-4,12-14H,5-11H2,1-2H3,(H,20,22).

What are the key properties of 7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?

7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 410.56 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 53122035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).