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

C25H21N5O4S2 — CID 139394273

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

N-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 139394273) has the molecular formula C25H21N5O4S2 and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 139394273
• Molecular Formula: C25H21N5O4S2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.10
• IUPAC Name: N-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CN(C)c1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cn1
• InChI: InChI=1S/C25H21N5O4S2/c1-30(2)22-10-8-16(12-26-22)25-28-14-17(35-25)13-27-23(31)15-7-9-21-19(11-15)29-24(32)18-5-3-4-6-20(18)36(21,33)34/h3-12,14H,13H2,1-2H3,(H,27,31)(H,29,32)
• InChIKey: PFWPGDJVPARBGQ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 139394273) is N-[[2-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is CN(C)c1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cn1.

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

The InChIKey is PFWPGDJVPARBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S2/c1-30(2)22-10-8-16(12-26-22)25-28-14-17(35-25)13-27-23(31)15-7-9-21-19(11-15)29-24(32)18-5-3-4-6-20(18)36(21,33)34/h3-12,14H,13H2,1-2H3,(H,27,31)(H,29,32).

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

N-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 139394273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).