4-chloro-2-dodecoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide

C30H42BrClN2O2S — CID 173342862

About 4-chloro-2-dodecoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide

4-chloro-2-dodecoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide (PubChem CID 173342862) has the molecular formula C30H42BrClN2O2S and a molecular weight of 610.10 g/mol. Its IUPAC name is 4-chloro-2-dodecoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide.

Molecular Properties

• Compound Name: 4-chloro-2-dodecoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide
• PubChem CID: 173342862
• Molecular Formula: C30H42BrClN2O2S
• Molecular Weight: 610.10 g/mol
• Exact Mass: 608.18
• IUPAC Name: 4-chloro-2-dodecoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide
• SMILES: Br.CCCCCCCCCCCCOc1cc(Cl)ccc1C(=O)Nc1cccc(CN2C=C(C)SC2)c1
• InChI: InChI=1S/C30H41ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-18-35-29-20-26(31)16-17-28(29)30(34)32-27-15-13-14-25(19-27)22-33-21-24(2)36-23-33;/h13-17,19-21H,3-12,18,22-23H2,1-2H3,(H,32,34);1H
• InChIKey: HZDDDMAVBQADSP-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.10
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-dodecoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide?

The IUPAC name of 4-chloro-2-dodecoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide (CID 173342862) is 4-chloro-2-dodecoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide.

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

The canonical SMILES for 4-chloro-2-dodecoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide is Br.CCCCCCCCCCCCOc1cc(Cl)ccc1C(=O)Nc1cccc(CN2C=C(C)SC2)c1.

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

The InChIKey is HZDDDMAVBQADSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-18-35-29-20-26(31)16-17-28(29)30(34)32-27-15-13-14-25(19-27)22-33-21-24(2)36-23-33;/h13-17,19-21H,3-12,18,22-23H2,1-2H3,(H,32,34);1H.

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

4-chloro-2-dodecoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide has a molecular weight of 610.10 g/mol, XLogP of 9.84, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-dodecoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide is sourced from PubChem (CID 173342862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).