3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide

C24H32FN7O4S — CID 171829613

About 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide

3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 171829613) has the molecular formula C24H32FN7O4S and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
• PubChem CID: 171829613
• Molecular Formula: C24H32FN7O4S
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.22
• IUPAC Name: 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
• SMILES: CN1CCN(CCCNC(=O)Nc2snc(OCc3ccc(F)c(C(=O)NC4CC4)c3)c2C(N)=O)CC1
• InChI: InChI=1S/C24H32FN7O4S/c1-31-9-11-32(12-10-31)8-2-7-27-24(35)29-23-19(20(26)33)22(30-37-23)36-14-15-3-6-18(25)17(13-15)21(34)28-16-4-5-16/h3,6,13,16H,2,4-5,7-12,14H2,1H3,(H2,26,33)(H,28,34)(H2,27,29,35)
• InChIKey: WVQDILZCBYPXPX-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 141.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	4
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 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The IUPAC name of 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide (CID 171829613) is 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide.

What is the SMILES notation for 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The canonical SMILES for 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide is CN1CCN(CCCNC(=O)Nc2snc(OCc3ccc(F)c(C(=O)NC4CC4)c3)c2C(N)=O)CC1.

What is the InChIKey of 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The InChIKey is WVQDILZCBYPXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN7O4S/c1-31-9-11-32(12-10-31)8-2-7-27-24(35)29-23-19(20(26)33)22(30-37-23)36-14-15-3-6-18(25)17(13-15)21(34)28-16-4-5-16/h3,6,13,16H,2,4-5,7-12,14H2,1H3,(H2,26,33)(H,28,34)(H2,27,29,35).

What are the key properties of 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?

3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 1.61, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 171829613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).