1-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine

C26H31N3OS — CID 71254303

About 1-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine

1-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine (PubChem CID 71254303) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is 1-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine.

Molecular Properties

• Compound Name: 1-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine
• PubChem CID: 71254303
• Molecular Formula: C26H31N3OS
• Molecular Weight: 433.62 g/mol
• Exact Mass: 433.22
• IUPAC Name: 1-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine
• SMILES: CC1=C(c2ccc(OCCCN3CCC[C@H]3C)cc2)SC2=NCc3ccccc3CN21
• InChI: InChI=1S/C26H31N3OS/c1-19-7-5-14-28(19)15-6-16-30-24-12-10-21(11-13-24)25-20(2)29-18-23-9-4-3-8-22(23)17-27-26(29)31-25/h3-4,8-13,19H,5-7,14-18H2,1-2H3/t19-/m1/s1
• InChIKey: QOLYCOJQUSUCGR-LJQANCHMSA-N
• XLogP: 5.75
• TPSA: 28.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.62
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine?

The IUPAC name of 1-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine (CID 71254303) is 1-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine.

What is the SMILES notation for 1-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine?

The canonical SMILES for 1-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine is CC1=C(c2ccc(OCCCN3CCC[C@H]3C)cc2)SC2=NCc3ccccc3CN21.

What is the InChIKey of 1-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine?

The InChIKey is QOLYCOJQUSUCGR-LJQANCHMSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-19-7-5-14-28(19)15-6-16-30-24-12-10-21(11-13-24)25-20(2)29-18-23-9-4-3-8-22(23)17-27-26(29)31-25/h3-4,8-13,19H,5-7,14-18H2,1-2H3/t19-/m1/s1.

What are the key properties of 1-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine?

1-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine has a molecular weight of 433.62 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine is sourced from PubChem (CID 71254303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).