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

C34H51N3O3S — CID 56996986

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

1-[(4-methoxy-3-tetradecoxyphenyl)methyl]-3-methyl-1-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea (PubChem CID 56996986) has the molecular formula C34H51N3O3S and a molecular weight of 581.87 g/mol. Its IUPAC name is 1-[(4-methoxy-3-tetradecoxyphenyl)methyl]-3-methyl-1-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(4-methoxy-3-tetradecoxyphenyl)methyl]-3-methyl-1-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
• PubChem CID: 56996986
• Molecular Formula: C34H51N3O3S
• Molecular Weight: 581.87 g/mol
• Exact Mass: 581.37
• IUPAC Name: 1-[(4-methoxy-3-tetradecoxyphenyl)methyl]-3-methyl-1-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
• SMILES: CCCCCCCCCCCCCCOc1cc(CN(C(=O)NC)c2cccc(CN3C=CSC3)c2)ccc1OC
• InChI: InChI=1S/C34H51N3O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-40-33-25-30(19-20-32(33)39-3)27-37(34(38)35-2)31-18-16-17-29(24-31)26-36-21-23-41-28-36/h16-21,23-25H,4-15,22,26-28H2,1-3H3,(H,35,38)
• InChIKey: RWRUOFJCSRKONP-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.87
LogP ≤ 5	9.10
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-[(4-methoxy-3-tetradecoxyphenyl)methyl]-3-methyl-1-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea?

The IUPAC name of 1-[(4-methoxy-3-tetradecoxyphenyl)methyl]-3-methyl-1-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea (CID 56996986) is 1-[(4-methoxy-3-tetradecoxyphenyl)methyl]-3-methyl-1-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea.

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

The canonical SMILES for 1-[(4-methoxy-3-tetradecoxyphenyl)methyl]-3-methyl-1-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea is CCCCCCCCCCCCCCOc1cc(CN(C(=O)NC)c2cccc(CN3C=CSC3)c2)ccc1OC.

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

The InChIKey is RWRUOFJCSRKONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-40-33-25-30(19-20-32(33)39-3)27-37(34(38)35-2)31-18-16-17-29(24-31)26-36-21-23-41-28-36/h16-21,23-25H,4-15,22,26-28H2,1-3H3,(H,35,38).

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

1-[(4-methoxy-3-tetradecoxyphenyl)methyl]-3-methyl-1-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea has a molecular weight of 581.87 g/mol, XLogP of 9.10, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methoxy-3-tetradecoxyphenyl)methyl]-3-methyl-1-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea is sourced from PubChem (CID 56996986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).