3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

C23H30ClF2N5O4S — CID 18550624

About 3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550624) has the molecular formula C23H30ClF2N5O4S and a molecular weight of 546.04 g/mol. Its IUPAC name is 3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
• PubChem CID: 18550624
• Molecular Formula: C23H30ClF2N5O4S
• Molecular Weight: 546.04 g/mol
• Exact Mass: 545.17
• IUPAC Name: 3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
• SMILES: CN1CCN(CCCCCCNC(=O)Nc2snc(OCc3cc(F)c(Cl)cc3F)c2C(=O)O)CC1
• InChI: InChI=1S/C23H30ClF2N5O4S/c1-30-8-10-31(11-9-30)7-5-3-2-4-6-27-23(34)28-21-19(22(32)33)20(29-36-21)35-14-15-12-18(26)16(24)13-17(15)25/h12-13H,2-11,14H2,1H3,(H,32,33)(H2,27,28,34)
• InChIKey: VBZAVGSJOOAQRI-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.04
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?

The IUPAC name of 3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (CID 18550624) is 3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.

What is the SMILES notation for 3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?

The canonical SMILES for 3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is CN1CCN(CCCCCCNC(=O)Nc2snc(OCc3cc(F)c(Cl)cc3F)c2C(=O)O)CC1.

What is the InChIKey of 3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?

The InChIKey is VBZAVGSJOOAQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClF2N5O4S/c1-30-8-10-31(11-9-30)7-5-3-2-4-6-27-23(34)28-21-19(22(32)33)20(29-36-21)35-14-15-12-18(26)16(24)13-17(15)25/h12-13H,2-11,14H2,1H3,(H,32,33)(H2,27,28,34).

What are the key properties of 3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?

3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 546.04 g/mol, XLogP of 4.28, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).