1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea

C24H21F2N3O2S — CID 71604381

About 1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea

1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea (PubChem CID 71604381) has the molecular formula C24H21F2N3O2S and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea.

Molecular Properties

• Compound Name: 1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
• PubChem CID: 71604381
• Molecular Formula: C24H21F2N3O2S
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.13
• IUPAC Name: 1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
• SMILES: CN1C(=O)c2ccccc2Sc2ccc(NC(=O)NCCCc3cc(F)cc(F)c3)cc21
• InChI: InChI=1S/C24H21F2N3O2S/c1-29-20-14-18(8-9-22(20)32-21-7-3-2-6-19(21)23(29)30)28-24(31)27-10-4-5-15-11-16(25)13-17(26)12-15/h2-3,6-9,11-14H,4-5,10H2,1H3,(H2,27,28,31)
• InChIKey: FNNCVODNNFZLFQ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?

The IUPAC name of 1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea (CID 71604381) is 1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea.

What is the SMILES notation for 1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?

The canonical SMILES for 1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea is CN1C(=O)c2ccccc2Sc2ccc(NC(=O)NCCCc3cc(F)cc(F)c3)cc21.

What is the InChIKey of 1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?

The InChIKey is FNNCVODNNFZLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2S/c1-29-20-14-18(8-9-22(20)32-21-7-3-2-6-19(21)23(29)30)28-24(31)27-10-4-5-15-11-16(25)13-17(26)12-15/h2-3,6-9,11-14H,4-5,10H2,1H3,(H2,27,28,31).

What are the key properties of 1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?

1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea has a molecular weight of 453.51 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea is sourced from PubChem (CID 71604381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).