3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[3-[ethyl(2-hydroxyethyl)amino]propylcarbamoylamino]-1,2-thiazole-4-carboxamide

C19H23ClF3N5O4S — CID 10324047

About 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[3-[ethyl(2-hydroxyethyl)amino]propylcarbamoylamino]-1,2-thiazole-4-carboxamide

3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[3-[ethyl(2-hydroxyethyl)amino]propylcarbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 10324047) has the molecular formula C19H23ClF3N5O4S and a molecular weight of 509.94 g/mol. Its IUPAC name is 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[3-[ethyl(2-hydroxyethyl)amino]propylcarbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[3-[ethyl(2-hydroxyethyl)amino]propylcarbamoylamino]-1,2-thiazole-4-carboxamide
• PubChem CID: 10324047
• Molecular Formula: C19H23ClF3N5O4S
• Molecular Weight: 509.94 g/mol
• Exact Mass: 509.11
• IUPAC Name: 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[3-[ethyl(2-hydroxyethyl)amino]propylcarbamoylamino]-1,2-thiazole-4-carboxamide
• SMILES: CCN(CCO)CCCNC(=O)Nc1snc(OCc2c(F)cc(Cl)c(F)c2F)c1C(N)=O
• InChI: InChI=1S/C19H23ClF3N5O4S/c1-2-28(6-7-29)5-3-4-25-19(31)26-18-13(16(24)30)17(27-33-18)32-9-10-12(21)8-11(20)15(23)14(10)22/h8,29H,2-7,9H2,1H3,(H2,24,30)(H2,25,26,31)
• InChIKey: GIUJTZYQXXWNQU-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 129.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.94
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[3-[ethyl(2-hydroxyethyl)amino]propylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The IUPAC name of 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[3-[ethyl(2-hydroxyethyl)amino]propylcarbamoylamino]-1,2-thiazole-4-carboxamide (CID 10324047) is 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[3-[ethyl(2-hydroxyethyl)amino]propylcarbamoylamino]-1,2-thiazole-4-carboxamide.

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

The canonical SMILES for 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[3-[ethyl(2-hydroxyethyl)amino]propylcarbamoylamino]-1,2-thiazole-4-carboxamide is CCN(CCO)CCCNC(=O)Nc1snc(OCc2c(F)cc(Cl)c(F)c2F)c1C(N)=O.

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

The InChIKey is GIUJTZYQXXWNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N5O4S/c1-2-28(6-7-29)5-3-4-25-19(31)26-18-13(16(24)30)17(27-33-18)32-9-10-12(21)8-11(20)15(23)14(10)22/h8,29H,2-7,9H2,1H3,(H2,24,30)(H2,25,26,31).

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

3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[3-[ethyl(2-hydroxyethyl)amino]propylcarbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 509.94 g/mol, XLogP of 2.72, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[3-[ethyl(2-hydroxyethyl)amino]propylcarbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 10324047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).