N-[[2-[4-(2-hydroxybutoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C28H25N3O4S2 — CID 145277473

About N-[[2-[4-(2-hydroxybutoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[[2-[4-(2-hydroxybutoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 145277473) has the molecular formula C28H25N3O4S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-[[2-[4-(2-hydroxybutoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[4-(2-hydroxybutoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 145277473
• Molecular Formula: C28H25N3O4S2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.13
• IUPAC Name: N-[[2-[4-(2-hydroxybutoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CCC(O)COc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4)s2)cc1
• InChI: InChI=1S/C28H25N3O4S2/c1-2-19(32)16-35-20-10-7-17(8-11-20)28-30-15-21(36-28)14-29-26(33)18-9-12-25-23(13-18)31-27(34)22-5-3-4-6-24(22)37-25/h3-13,15,19,32H,2,14,16H2,1H3,(H,29,33)(H,31,34)
• InChIKey: JLVHGLFJJZUDEU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[2-[4-(2-hydroxybutoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 145277473) is N-[[2-[4-(2-hydroxybutoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N-[[2-[4-(2-hydroxybutoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-[[2-[4-(2-hydroxybutoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is CCC(O)COc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4)s2)cc1.

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

The InChIKey is JLVHGLFJJZUDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S2/c1-2-19(32)16-35-20-10-7-17(8-11-20)28-30-15-21(36-28)14-29-26(33)18-9-12-25-23(13-18)31-27(34)22-5-3-4-6-24(22)37-25/h3-13,15,19,32H,2,14,16H2,1H3,(H,29,33)(H,31,34).

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

N-[[2-[4-(2-hydroxybutoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 531.66 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-(2-hydroxybutoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 145277473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).