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

C30H30N4O3S2 — CID 145277635

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

N-[[2-[4-[3-(ethylamino)-2-methylpropoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 145277635) has the molecular formula C30H30N4O3S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is N-[[2-[4-[3-(ethylamino)-2-methylpropoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[4-[3-(ethylamino)-2-methylpropoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 145277635
• Molecular Formula: C30H30N4O3S2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.18
• IUPAC Name: N-[[2-[4-[3-(ethylamino)-2-methylpropoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CCNCC(C)COc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4)s2)cc1
• InChI: InChI=1S/C30H30N4O3S2/c1-3-31-15-19(2)18-37-22-11-8-20(9-12-22)30-33-17-23(38-30)16-32-28(35)21-10-13-27-25(14-21)34-29(36)24-6-4-5-7-26(24)39-27/h4-14,17,19,31H,3,15-16,18H2,1-2H3,(H,32,35)(H,34,36)
• InChIKey: WLBQFKOUSMUONM-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[2-[4-[3-(ethylamino)-2-methylpropoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 145277635) is N-[[2-[4-[3-(ethylamino)-2-methylpropoxy]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-[3-(ethylamino)-2-methylpropoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

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

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

The InChIKey is WLBQFKOUSMUONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3S2/c1-3-31-15-19(2)18-37-22-11-8-20(9-12-22)30-33-17-23(38-30)16-32-28(35)21-10-13-27-25(14-21)34-29(36)24-6-4-5-7-26(24)39-27/h4-14,17,19,31H,3,15-16,18H2,1-2H3,(H,32,35)(H,34,36).

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

N-[[2-[4-[3-(ethylamino)-2-methylpropoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 558.73 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[3-(ethylamino)-2-methylpropoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 145277635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).