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

C31H33N5O4S2 — CID 126697179

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

N-[[2-[5-[4-(diethylamino)butyl]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 126697179) has the molecular formula C31H33N5O4S2 and a molecular weight of 603.77 g/mol. Its IUPAC name is N-[[2-[5-[4-(diethylamino)butyl]-2-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-[5-[4-(diethylamino)butyl]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 126697179
• Molecular Formula: C31H33N5O4S2
• Molecular Weight: 603.77 g/mol
• Exact Mass: 603.20
• IUPAC Name: N-[[2-[5-[4-(diethylamino)butyl]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CCN(CC)CCCCc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)nc1
• InChI: InChI=1S/C31H33N5O4S2/c1-3-36(4-2)16-8-7-9-21-12-14-25(32-18-21)31-34-20-23(41-31)19-33-29(37)22-13-15-28-26(17-22)35-30(38)24-10-5-6-11-27(24)42(28,39)40/h5-6,10-15,17-18,20H,3-4,7-9,16,19H2,1-2H3,(H,33,37)(H,35,38)
• InChIKey: ZBLKJLWFMBUWCP-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.77
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-[4-(diethylamino)butyl]-2-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-[5-[4-(diethylamino)butyl]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 126697179) is N-[[2-[5-[4-(diethylamino)butyl]-2-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-[5-[4-(diethylamino)butyl]-2-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-[5-[4-(diethylamino)butyl]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is CCN(CC)CCCCc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)nc1.

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

The InChIKey is ZBLKJLWFMBUWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S2/c1-3-36(4-2)16-8-7-9-21-12-14-25(32-18-21)31-34-20-23(41-31)19-33-29(37)22-13-15-28-26(17-22)35-30(38)24-10-5-6-11-27(24)42(28,39)40/h5-6,10-15,17-18,20H,3-4,7-9,16,19H2,1-2H3,(H,33,37)(H,35,38).

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

N-[[2-[5-[4-(diethylamino)butyl]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 603.77 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[5-[4-(diethylamino)butyl]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 126697179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).