5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide

C20H26F3N5O5S — CID 54347579

About 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide

5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide (PubChem CID 54347579) has the molecular formula C20H26F3N5O5S and a molecular weight of 505.52 g/mol. Its IUPAC name is 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
• PubChem CID: 54347579
• Molecular Formula: C20H26F3N5O5S
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.16
• IUPAC Name: 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
• SMILES: Cc1cc(F)c(COc2nsc(NC(=O)NCCCN(CCO)CCO)c2C(N)=O)c(F)c1F
• InChI: InChI=1S/C20H26F3N5O5S/c1-11-9-13(21)12(16(23)15(11)22)10-33-18-14(17(24)31)19(34-27-18)26-20(32)25-3-2-4-28(5-7-29)6-8-30/h9,29-30H,2-8,10H2,1H3,(H2,24,31)(H2,25,26,32)
• InChIKey: UDJJTMQKOBIQDG-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 150.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?

The IUPAC name of 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide (CID 54347579) is 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide.

What is the SMILES notation for 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?

The canonical SMILES for 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide is Cc1cc(F)c(COc2nsc(NC(=O)NCCCN(CCO)CCO)c2C(N)=O)c(F)c1F.

What is the InChIKey of 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?

The InChIKey is UDJJTMQKOBIQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O5S/c1-11-9-13(21)12(16(23)15(11)22)10-33-18-14(17(24)31)19(34-27-18)26-20(32)25-3-2-4-28(5-7-29)6-8-30/h9,29-30H,2-8,10H2,1H3,(H2,24,31)(H2,25,26,32).

What are the key properties of 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?

5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide has a molecular weight of 505.52 g/mol, XLogP of 1.34, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 54347579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).