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

C29H26N4O5S2 — CID 139394178

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

N-[[2-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 139394178) has the molecular formula C29H26N4O5S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is N-[[2-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 139394178
• Molecular Formula: C29H26N4O5S2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.13
• IUPAC Name: N-[[2-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CC(C)(C)NC(=O)c1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1
• InChI: InChI=1S/C29H26N4O5S2/c1-29(2,3)33-26(35)17-8-10-18(11-9-17)28-31-16-20(39-28)15-30-25(34)19-12-13-24-22(14-19)32-27(36)21-6-4-5-7-23(21)40(24,37)38/h4-14,16H,15H2,1-3H3,(H,30,34)(H,32,36)(H,33,35)
• InChIKey: OVFIJYNBRAHMJF-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 134.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[2-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 139394178) is N-[[2-[4-(tert-butylcarbamoyl)phenyl]-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-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-[[2-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is CC(C)(C)NC(=O)c1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1.

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

The InChIKey is OVFIJYNBRAHMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5S2/c1-29(2,3)33-26(35)17-8-10-18(11-9-17)28-31-16-20(39-28)15-30-25(34)19-12-13-24-22(14-19)32-27(36)21-6-4-5-7-23(21)40(24,37)38/h4-14,16H,15H2,1-3H3,(H,30,34)(H,32,36)(H,33,35).

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

N-[[2-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 574.68 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 139394178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).