1-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-[4-(5-methyl-2-propan-2-yloxyphenyl)phenyl]urea

C27H30N4O2S — CID 58727322

About 1-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-[4-(5-methyl-2-propan-2-yloxyphenyl)phenyl]urea

1-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-[4-(5-methyl-2-propan-2-yloxyphenyl)phenyl]urea (PubChem CID 58727322) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is 1-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-[4-(5-methyl-2-propan-2-yloxyphenyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-[4-(5-methyl-2-propan-2-yloxyphenyl)phenyl]urea
• PubChem CID: 58727322
• Molecular Formula: C27H30N4O2S
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.21
• IUPAC Name: 1-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-[4-(5-methyl-2-propan-2-yloxyphenyl)phenyl]urea
• SMILES: Cc1ccc(OC(C)C)c(-c2ccc(NC(=O)NCCCNc3nsc4ccccc34)cc2)c1
• InChI: InChI=1S/C27H30N4O2S/c1-18(2)33-24-14-9-19(3)17-23(24)20-10-12-21(13-11-20)30-27(32)29-16-6-15-28-26-22-7-4-5-8-25(22)34-31-26/h4-5,7-14,17-18H,6,15-16H2,1-3H3,(H,28,31)(H2,29,30,32)
• InChIKey: LPXLHSWMXMSFEL-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 75.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
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-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-[4-(5-methyl-2-propan-2-yloxyphenyl)phenyl]urea?

The IUPAC name of 1-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-[4-(5-methyl-2-propan-2-yloxyphenyl)phenyl]urea (CID 58727322) is 1-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-[4-(5-methyl-2-propan-2-yloxyphenyl)phenyl]urea.

What is the SMILES notation for 1-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-[4-(5-methyl-2-propan-2-yloxyphenyl)phenyl]urea?

The canonical SMILES for 1-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-[4-(5-methyl-2-propan-2-yloxyphenyl)phenyl]urea is Cc1ccc(OC(C)C)c(-c2ccc(NC(=O)NCCCNc3nsc4ccccc34)cc2)c1.

What is the InChIKey of 1-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-[4-(5-methyl-2-propan-2-yloxyphenyl)phenyl]urea?

The InChIKey is LPXLHSWMXMSFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-18(2)33-24-14-9-19(3)17-23(24)20-10-12-21(13-11-20)30-27(32)29-16-6-15-28-26-22-7-4-5-8-25(22)34-31-26/h4-5,7-14,17-18H,6,15-16H2,1-3H3,(H,28,31)(H2,29,30,32).

What are the key properties of 1-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-[4-(5-methyl-2-propan-2-yloxyphenyl)phenyl]urea?

1-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-[4-(5-methyl-2-propan-2-yloxyphenyl)phenyl]urea has a molecular weight of 474.63 g/mol, XLogP of 6.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-[4-(5-methyl-2-propan-2-yloxyphenyl)phenyl]urea is sourced from PubChem (CID 58727322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).