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

C22H28ClF2N5O5S — CID 18550215

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

3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[[3-hydroxy-5-(4-methylpiperazin-1-yl)pentyl]carbamoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550215) has the molecular formula C22H28ClF2N5O5S and a molecular weight of 548.01 g/mol. Its IUPAC name is 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[[3-hydroxy-5-(4-methylpiperazin-1-yl)pentyl]carbamoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[[3-hydroxy-5-(4-methylpiperazin-1-yl)pentyl]carbamoylamino]-1,2-thiazole-4-carboxylic acid
• PubChem CID: 18550215
• Molecular Formula: C22H28ClF2N5O5S
• Molecular Weight: 548.01 g/mol
• Exact Mass: 547.15
• IUPAC Name: 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[[3-hydroxy-5-(4-methylpiperazin-1-yl)pentyl]carbamoylamino]-1,2-thiazole-4-carboxylic acid
• SMILES: CN1CCN(CCC(O)CCNC(=O)Nc2snc(OCc3c(F)cc(Cl)cc3F)c2C(=O)O)CC1
• InChI: InChI=1S/C22H28ClF2N5O5S/c1-29-6-8-30(9-7-29)5-3-14(31)2-4-26-22(34)27-20-18(21(32)33)19(28-36-20)35-12-15-16(24)10-13(23)11-17(15)25/h10-11,14,31H,2-9,12H2,1H3,(H,32,33)(H2,26,27,34)
• InChIKey: PFGTUFSUPOHOCU-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 127.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.01
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[[3-hydroxy-5-(4-methylpiperazin-1-yl)pentyl]carbamoylamino]-1,2-thiazole-4-carboxylic acid (CID 18550215) is 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[[3-hydroxy-5-(4-methylpiperazin-1-yl)pentyl]carbamoylamino]-1,2-thiazole-4-carboxylic acid.

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

The canonical SMILES for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[[3-hydroxy-5-(4-methylpiperazin-1-yl)pentyl]carbamoylamino]-1,2-thiazole-4-carboxylic acid is CN1CCN(CCC(O)CCNC(=O)Nc2snc(OCc3c(F)cc(Cl)cc3F)c2C(=O)O)CC1.

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

The InChIKey is PFGTUFSUPOHOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF2N5O5S/c1-29-6-8-30(9-7-29)5-3-14(31)2-4-26-22(34)27-20-18(21(32)33)19(28-36-20)35-12-15-16(24)10-13(23)11-17(15)25/h10-11,14,31H,2-9,12H2,1H3,(H,32,33)(H2,26,27,34).

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

3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[[3-hydroxy-5-(4-methylpiperazin-1-yl)pentyl]carbamoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 548.01 g/mol, XLogP of 2.86, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[[3-hydroxy-5-(4-methylpiperazin-1-yl)pentyl]carbamoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).