1-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea

C35H53N3O3S — CID 56985674

About 1-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea

1-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea (PubChem CID 56985674) has the molecular formula C35H53N3O3S and a molecular weight of 595.89 g/mol. Its IUPAC name is 1-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea
• PubChem CID: 56985674
• Molecular Formula: C35H53N3O3S
• Molecular Weight: 595.89 g/mol
• Exact Mass: 595.38
• IUPAC Name: 1-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea
• SMILES: CCCCCCCCCCCCCCOc1ccc(CN(C(=O)NC)c2cccc(CN3C=C(C)SC3)c2)cc1OC
• InChI: InChI=1S/C35H53N3O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-41-33-21-20-31(24-34(33)40-4)27-38(35(39)36-3)32-19-17-18-30(23-32)26-37-25-29(2)42-28-37/h17-21,23-25H,5-16,22,26-28H2,1-4H3,(H,36,39)
• InChIKey: CYKMWFITBJFHAH-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.89
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
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-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea?

The IUPAC name of 1-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea (CID 56985674) is 1-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea.

What is the SMILES notation for 1-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea?

The canonical SMILES for 1-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea is CCCCCCCCCCCCCCOc1ccc(CN(C(=O)NC)c2cccc(CN3C=C(C)SC3)c2)cc1OC.

What is the InChIKey of 1-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea?

The InChIKey is CYKMWFITBJFHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N3O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-41-33-21-20-31(24-34(33)40-4)27-38(35(39)36-3)32-19-17-18-30(23-32)26-37-25-29(2)42-28-37/h17-21,23-25H,5-16,22,26-28H2,1-4H3,(H,36,39).

What are the key properties of 1-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea?

1-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea has a molecular weight of 595.89 g/mol, XLogP of 9.49, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 56985674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).