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

C20H23FN4O3S — CID 11963414

IUPAC2-[3-(4-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCOCCNCc1onc(-c2ccc(F)cc2)c1-c1nc(C(=O)NC(C)C)cs1
InChIInChI=1S/C20H23FN4O3S/c1-12(2)23-19(26)15-11-29-20(24-15)17-16(10-22-8-9-27-3)28-25-18(17)13-4-6-14(21)7-5-13/h4-7,11-12,22H,8-10H2,1-3H3,(H,23,26)
InChIKeyTVSIWVDHOVZMPL-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.48
Rot. Bonds9

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

2-[3-(4-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 11963414) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID11963414
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name2-[3-(4-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCOCCNCc1onc(-c2ccc(F)cc2)c1-c1nc(C(=O)NC(C)C)cs1
InChIInChI=1S/C20H23FN4O3S/c1-12(2)23-19(26)15-11-29-20(24-15)17-16(10-22-8-9-27-3)28-25-18(17)13-4-6-14(21)7-5-13/h4-7,11-12,22H,8-10H2,1-3H3,(H,23,26)
InChIKeyTVSIWVDHOVZMPL-UHFFFAOYSA-N
XLogP3.48
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
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-methoxyethylamino)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-methoxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (CID 11963414) is 2-[3-(4-fluorophenyl)-5-[(2-methoxyethylamino)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-methoxyethylamino)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-methoxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is COCCNCc1onc(-c2ccc(F)cc2)c1-c1nc(C(=O)NC(C)C)cs1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is TVSIWVDHOVZMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-12(2)23-19(26)15-11-29-20(24-15)17-16(10-22-8-9-27-3)28-25-18(17)13-4-6-14(21)7-5-13/h4-7,11-12,22H,8-10H2,1-3H3,(H,23,26).
What are the key properties of 2-[3-(4-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
2-[3-(4-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11963414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).