N-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-7,8-dihydro-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

C30H32N4O4S — CID 145277433

About N-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-7,8-dihydro-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

N-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-7,8-dihydro-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (PubChem CID 145277433) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is N-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-7,8-dihydro-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-7,8-dihydro-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
• PubChem CID: 145277433
• Molecular Formula: C30H32N4O4S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.21
• IUPAC Name: N-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-7,8-dihydro-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
• SMILES: Cc1c(C(=O)NCc2cnc(-c3ccc(OCCCN(C)C)cc3)s2)ccc2c1NC(=O)C1=C(C=CCC1)O2
• InChI: InChI=1S/C30H32N4O4S/c1-19-23(13-14-26-27(19)33-29(36)24-7-4-5-8-25(24)38-26)28(35)31-17-22-18-32-30(39-22)20-9-11-21(12-10-20)37-16-6-15-34(2)3/h5,8-14,18H,4,6-7,15-17H2,1-3H3,(H,31,35)(H,33,36)
• InChIKey: BDNRVDICGCXIPD-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-7,8-dihydro-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?

The IUPAC name of N-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-7,8-dihydro-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (CID 145277433) is N-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-7,8-dihydro-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.

What is the SMILES notation for N-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-7,8-dihydro-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?

The canonical SMILES for N-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-7,8-dihydro-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is Cc1c(C(=O)NCc2cnc(-c3ccc(OCCCN(C)C)cc3)s2)ccc2c1NC(=O)C1=C(C=CCC1)O2.

What is the InChIKey of N-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-7,8-dihydro-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?

The InChIKey is BDNRVDICGCXIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-19-23(13-14-26-27(19)33-29(36)24-7-4-5-8-25(24)38-26)28(35)31-17-22-18-32-30(39-22)20-9-11-21(12-10-20)37-16-6-15-34(2)3/h5,8-14,18H,4,6-7,15-17H2,1-3H3,(H,31,35)(H,33,36).

What are the key properties of N-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-7,8-dihydro-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?

N-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-7,8-dihydro-5H-benzo[b][1,4]benzoxazepine-3-carboxamide has a molecular weight of 544.68 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-7,8-dihydro-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is sourced from PubChem (CID 145277433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).