4-[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluoroanilino]-2,3-dihydroisoindol-1-one

C25H20FN5O3S — CID 178065182

IUPAC4-[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluoroanilino]-2,3-dihydroisoindol-1-one
SMILESC#Cc1nc(C(=O)N2CCN(C(=O)c3cc(Nc4cccc5c4CNC5=O)ccc3F)CC2)cs1
InChIInChI=1S/C25H20FN5O3S/c1-2-22-29-21(14-35-22)25(34)31-10-8-30(9-11-31)24(33)17-12-15(6-7-19(17)26)28-20-5-3-4-16-18(20)13-27-23(16)32/h1,3-7,12,14,28H,8-11,13H2,(H,27,32)
InChIKeyVFIHPSUSRSMNQD-UHFFFAOYSA-N
MW489.53 g/mol
LogP2.85
Rot. Bonds4

About 4-[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluoroanilino]-2,3-dihydroisoindol-1-one

4-[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluoroanilino]-2,3-dihydroisoindol-1-one (PubChem CID 178065182) has the molecular formula C25H20FN5O3S and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluoroanilino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluoroanilino]-2,3-dihydroisoindol-1-one
PubChem CID178065182
Molecular FormulaC25H20FN5O3S
Molecular Weight489.53 g/mol
Exact Mass489.13
IUPAC Name4-[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluoroanilino]-2,3-dihydroisoindol-1-one
SMILESC#Cc1nc(C(=O)N2CCN(C(=O)c3cc(Nc4cccc5c4CNC5=O)ccc3F)CC2)cs1
InChIInChI=1S/C25H20FN5O3S/c1-2-22-29-21(14-35-22)25(34)31-10-8-30(9-11-31)24(33)17-12-15(6-7-19(17)26)28-20-5-3-4-16-18(20)13-27-23(16)32/h1,3-7,12,14,28H,8-11,13H2,(H,27,32)
InChIKeyVFIHPSUSRSMNQD-UHFFFAOYSA-N
XLogP2.85
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluoroanilino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluoroanilino]-2,3-dihydroisoindol-1-one (CID 178065182) is 4-[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluoroanilino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluoroanilino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluoroanilino]-2,3-dihydroisoindol-1-one is C#Cc1nc(C(=O)N2CCN(C(=O)c3cc(Nc4cccc5c4CNC5=O)ccc3F)CC2)cs1.
What is the InChIKey of 4-[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluoroanilino]-2,3-dihydroisoindol-1-one?
The InChIKey is VFIHPSUSRSMNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3S/c1-2-22-29-21(14-35-22)25(34)31-10-8-30(9-11-31)24(33)17-12-15(6-7-19(17)26)28-20-5-3-4-16-18(20)13-27-23(16)32/h1,3-7,12,14,28H,8-11,13H2,(H,27,32).
What are the key properties of 4-[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluoroanilino]-2,3-dihydroisoindol-1-one?
4-[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluoroanilino]-2,3-dihydroisoindol-1-one has a molecular weight of 489.53 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluoroanilino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 178065182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).