3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide

C20H23BrF3N5O3S — CID 10099054

About 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide

3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide (PubChem CID 10099054) has the molecular formula C20H23BrF3N5O3S and a molecular weight of 550.40 g/mol. Its IUPAC name is 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
• PubChem CID: 10099054
• Molecular Formula: C20H23BrF3N5O3S
• Molecular Weight: 550.40 g/mol
• Exact Mass: 549.07
• IUPAC Name: 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
• SMILES: NC(=O)c1c(OCc2c(F)cc(Br)c(F)c2F)nsc1NC(=O)NCCCCN1CCCC1
• InChI: InChI=1S/C20H23BrF3N5O3S/c21-12-9-13(22)11(15(23)16(12)24)10-32-18-14(17(25)30)19(33-28-18)27-20(31)26-5-1-2-6-29-7-3-4-8-29/h9H,1-8,10H2,(H2,25,30)(H2,26,27,31)
• InChIKey: HCYLBNPHRUPOIC-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 109.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.40
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide?

The IUPAC name of 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide (CID 10099054) is 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide.

What is the SMILES notation for 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide?

The canonical SMILES for 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide is NC(=O)c1c(OCc2c(F)cc(Br)c(F)c2F)nsc1NC(=O)NCCCCN1CCCC1.

What is the InChIKey of 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide?

The InChIKey is HCYLBNPHRUPOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrF3N5O3S/c21-12-9-13(22)11(15(23)16(12)24)10-32-18-14(17(25)30)19(33-28-18)27-20(31)26-5-1-2-6-29-7-3-4-8-29/h9H,1-8,10H2,(H2,25,30)(H2,26,27,31).

What are the key properties of 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide?

3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 550.40 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 10099054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).