4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-oxobutanamide

C23H22FN3O3S — CID 56564650

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-oxobutanamide
SMILESCc1nc(NC(=O)CCC(=O)N2CCOc3ccccc32)sc1Cc1ccccc1F
InChIInChI=1S/C23H22FN3O3S/c1-15-20(14-16-6-2-3-7-17(16)24)31-23(25-15)26-21(28)10-11-22(29)27-12-13-30-19-9-5-4-8-18(19)27/h2-9H,10-14H2,1H3,(H,25,26,28)
InChIKeyRPUMAZJREKXHTB-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.33
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-oxobutanamide (PubChem CID 56564650) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-oxobutanamide
PubChem CID56564650
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-oxobutanamide
SMILESCc1nc(NC(=O)CCC(=O)N2CCOc3ccccc32)sc1Cc1ccccc1F
InChIInChI=1S/C23H22FN3O3S/c1-15-20(14-16-6-2-3-7-17(16)24)31-23(25-15)26-21(28)10-11-22(29)27-12-13-30-19-9-5-4-8-18(19)27/h2-9H,10-14H2,1H3,(H,25,26,28)
InChIKeyRPUMAZJREKXHTB-UHFFFAOYSA-N
XLogP4.33
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-oxobutanamide (CID 56564650) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-oxobutanamide is Cc1nc(NC(=O)CCC(=O)N2CCOc3ccccc32)sc1Cc1ccccc1F.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-oxobutanamide?
The InChIKey is RPUMAZJREKXHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-15-20(14-16-6-2-3-7-17(16)24)31-23(25-15)26-21(28)10-11-22(29)27-12-13-30-19-9-5-4-8-18(19)27/h2-9H,10-14H2,1H3,(H,25,26,28).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-oxobutanamide has a molecular weight of 439.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 56564650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).