2-[3-(4-fluorophenyl)-5-[(2-hydroxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

C19H21FN4O3S — CID 11963413

IUPAC2-[3-(4-fluorophenyl)-5-[(2-hydroxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)NC(=O)c1csc(-c2c(-c3ccc(F)cc3)noc2CNCCO)n1
InChIInChI=1S/C19H21FN4O3S/c1-11(2)22-18(26)14-10-28-19(23-14)16-15(9-21-7-8-25)27-24-17(16)12-3-5-13(20)6-4-12/h3-6,10-11,21,25H,7-9H2,1-2H3,(H,22,26)
InChIKeyBRBQMMZKJGPHLB-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.82
Rot. Bonds8

About 2-[3-(4-fluorophenyl)-5-[(2-hydroxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

2-[3-(4-fluorophenyl)-5-[(2-hydroxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 11963413) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-[(2-hydroxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-[(2-hydroxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID11963413
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name2-[3-(4-fluorophenyl)-5-[(2-hydroxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)NC(=O)c1csc(-c2c(-c3ccc(F)cc3)noc2CNCCO)n1
InChIInChI=1S/C19H21FN4O3S/c1-11(2)22-18(26)14-10-28-19(23-14)16-15(9-21-7-8-25)27-24-17(16)12-3-5-13(20)6-4-12/h3-6,10-11,21,25H,7-9H2,1-2H3,(H,22,26)
InChIKeyBRBQMMZKJGPHLB-UHFFFAOYSA-N
XLogP2.82
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5-[(2-hydroxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-5-[(2-hydroxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (CID 11963413) is 2-[3-(4-fluorophenyl)-5-[(2-hydroxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-[(2-hydroxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5-[(2-hydroxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)NC(=O)c1csc(-c2c(-c3ccc(F)cc3)noc2CNCCO)n1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-[(2-hydroxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is BRBQMMZKJGPHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c1-11(2)22-18(26)14-10-28-19(23-14)16-15(9-21-7-8-25)27-24-17(16)12-3-5-13(20)6-4-12/h3-6,10-11,21,25H,7-9H2,1-2H3,(H,22,26).
What are the key properties of 2-[3-(4-fluorophenyl)-5-[(2-hydroxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
2-[3-(4-fluorophenyl)-5-[(2-hydroxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5-[(2-hydroxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11963413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).