1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea

C29H29N3O2S — CID 20887938

About 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea

1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea (PubChem CID 20887938) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea
• PubChem CID: 20887938
• Molecular Formula: C29H29N3O2S
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.20
• IUPAC Name: 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea
• SMILES: O=C(NCCC1=CCCCC1)Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
• InChI: InChI=1S/C29H29N3O2S/c33-28-24-13-7-8-14-26(24)35-27-16-15-23(19-25(27)32(28)20-22-11-5-2-6-12-22)31-29(34)30-18-17-21-9-3-1-4-10-21/h2,5-9,11-16,19H,1,3-4,10,17-18,20H2,(H2,30,31,34)
• InChIKey: DBJJCIUFKDEUAU-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea?

The IUPAC name of 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea (CID 20887938) is 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea.

What is the SMILES notation for 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea?

The canonical SMILES for 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea is O=C(NCCC1=CCCCC1)Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2.

What is the InChIKey of 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea?

The InChIKey is DBJJCIUFKDEUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2S/c33-28-24-13-7-8-14-26(24)35-27-16-15-23(19-25(27)32(28)20-22-11-5-2-6-12-22)31-29(34)30-18-17-21-9-3-1-4-10-21/h2,5-9,11-16,19H,1,3-4,10,17-18,20H2,(H2,30,31,34).

What are the key properties of 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea?

1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea has a molecular weight of 483.64 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea is sourced from PubChem (CID 20887938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).