5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid

C23H32F2N4O6S — CID 18550129

About 5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid

5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550129) has the molecular formula C23H32F2N4O6S and a molecular weight of 530.59 g/mol. Its IUPAC name is 5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
• PubChem CID: 18550129
• Molecular Formula: C23H32F2N4O6S
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.20
• IUPAC Name: 5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
• SMILES: Cc1cc(F)c(COc2nsc(NC(=O)NCCCCN(CC(C)O)CC(C)O)c2C(=O)O)c(F)c1
• InChI: InChI=1S/C23H32F2N4O6S/c1-13-8-17(24)16(18(25)9-13)12-35-20-19(22(32)33)21(36-28-20)27-23(34)26-6-4-5-7-29(10-14(2)30)11-15(3)31/h8-9,14-15,30-31H,4-7,10-12H2,1-3H3,(H,32,33)(H2,26,27,34)
• InChIKey: OLQKTEHXBLRAPV-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 144.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

The IUPAC name of 5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid (CID 18550129) is 5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid.

What is the SMILES notation for 5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

The canonical SMILES for 5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid is Cc1cc(F)c(COc2nsc(NC(=O)NCCCCN(CC(C)O)CC(C)O)c2C(=O)O)c(F)c1.

What is the InChIKey of 5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

The InChIKey is OLQKTEHXBLRAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N4O6S/c1-13-8-17(24)16(18(25)9-13)12-35-20-19(22(32)33)21(36-28-20)27-23(34)26-6-4-5-7-29(10-14(2)30)11-15(3)31/h8-9,14-15,30-31H,4-7,10-12H2,1-3H3,(H,32,33)(H2,26,27,34).

What are the key properties of 5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid has a molecular weight of 530.59 g/mol, XLogP of 2.97, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).