N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]propanamide;hydrobromide

C36H55BrN2O3S — CID 173343365

About N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]propanamide;hydrobromide

N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]propanamide;hydrobromide (PubChem CID 173343365) has the molecular formula C36H55BrN2O3S and a molecular weight of 675.82 g/mol. Its IUPAC name is N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]propanamide;hydrobromide.

Molecular Properties

• Compound Name: N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]propanamide;hydrobromide
• PubChem CID: 173343365
• Molecular Formula: C36H55BrN2O3S
• Molecular Weight: 675.82 g/mol
• Exact Mass: 674.31
• IUPAC Name: N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]propanamide;hydrobromide
• SMILES: Br.CCCCCCCCCCCCCCOc1cc(CN(C(=O)CC)c2ccc(CN3C=C(C)SC3)cc2)ccc1OC
• InChI: InChI=1S/C36H54N2O3S.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-24-41-35-25-32(20-23-34(35)40-4)28-38(36(39)6-2)33-21-18-31(19-22-33)27-37-26-30(3)42-29-37;/h18-23,25-26H,5-17,24,27-29H2,1-4H3;1H
• InChIKey: XJDRBWXCRRDMAS-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.82
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
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 N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]propanamide;hydrobromide?

The IUPAC name of N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]propanamide;hydrobromide (CID 173343365) is N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]propanamide;hydrobromide.

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

The canonical SMILES for N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]propanamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1cc(CN(C(=O)CC)c2ccc(CN3C=C(C)SC3)cc2)ccc1OC.

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

The InChIKey is XJDRBWXCRRDMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O3S.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-24-41-35-25-32(20-23-34(35)40-4)28-38(36(39)6-2)33-21-18-31(19-22-33)27-37-26-30(3)42-29-37;/h18-23,25-26H,5-17,24,27-29H2,1-4H3;1H.

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

N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]propanamide;hydrobromide has a molecular weight of 675.82 g/mol, XLogP of 10.66, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]propanamide;hydrobromide is sourced from PubChem (CID 173343365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).