N-[[2-[1-[2-(methylamino)acetyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C26H27N5O5S2 — CID 142306354

About N-[[2-[1-[2-(methylamino)acetyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[[2-[1-[2-(methylamino)acetyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 142306354) has the molecular formula C26H27N5O5S2 and a molecular weight of 553.67 g/mol. Its IUPAC name is N-[[2-[1-[2-(methylamino)acetyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[1-[2-(methylamino)acetyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 142306354
• Molecular Formula: C26H27N5O5S2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.15
• IUPAC Name: N-[[2-[1-[2-(methylamino)acetyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CNCC(=O)N1CCC(c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)CC1
• InChI: InChI=1S/C26H27N5O5S2/c1-27-15-23(32)31-10-8-16(9-11-31)26-29-14-18(37-26)13-28-24(33)17-6-7-22-20(12-17)30-25(34)19-4-2-3-5-21(19)38(22,35)36/h2-7,12,14,16,27H,8-11,13,15H2,1H3,(H,28,33)(H,30,34)
• InChIKey: RJHBOBSMUIZDOF-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-[1-[2-(methylamino)acetyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N-[[2-[1-[2-(methylamino)acetyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 142306354) is N-[[2-[1-[2-(methylamino)acetyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N-[[2-[1-[2-(methylamino)acetyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-[[2-[1-[2-(methylamino)acetyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is CNCC(=O)N1CCC(c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)CC1.

What is the InChIKey of N-[[2-[1-[2-(methylamino)acetyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is RJHBOBSMUIZDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5S2/c1-27-15-23(32)31-10-8-16(9-11-31)26-29-14-18(37-26)13-28-24(33)17-6-7-22-20(12-17)30-25(34)19-4-2-3-5-21(19)38(22,35)36/h2-7,12,14,16,27H,8-11,13,15H2,1H3,(H,28,33)(H,30,34).

What are the key properties of N-[[2-[1-[2-(methylamino)acetyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

N-[[2-[1-[2-(methylamino)acetyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 553.67 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[1-[2-(methylamino)acetyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 142306354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).