1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one

C25H22FN5O3S — CID 122653973

IUPAC1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
SMILESO=C(c1nccs1)N1CCN(C2CC(=O)N(c3ccc4oc(-c5ccc(F)cc5)nc4c3)C2)CC1
InChIInChI=1S/C25H22FN5O3S/c26-17-3-1-16(2-4-17)23-28-20-13-18(5-6-21(20)34-23)31-15-19(14-22(31)32)29-8-10-30(11-9-29)25(33)24-27-7-12-35-24/h1-7,12-13,19H,8-11,14-15H2
InChIKeyQACASYAEGDRJHT-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.65
Rot. Bonds4

About 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one

1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one (PubChem CID 122653973) has the molecular formula C25H22FN5O3S and a molecular weight of 491.55 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
PubChem CID122653973
Molecular FormulaC25H22FN5O3S
Molecular Weight491.55 g/mol
Exact Mass491.14
IUPAC Name1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
SMILESO=C(c1nccs1)N1CCN(C2CC(=O)N(c3ccc4oc(-c5ccc(F)cc5)nc4c3)C2)CC1
InChIInChI=1S/C25H22FN5O3S/c26-17-3-1-16(2-4-17)23-28-20-13-18(5-6-21(20)34-23)31-15-19(14-22(31)32)29-8-10-30(11-9-29)25(33)24-27-7-12-35-24/h1-7,12-13,19H,8-11,14-15H2
InChIKeyQACASYAEGDRJHT-UHFFFAOYSA-N
XLogP3.65
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one (CID 122653973) is 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one is O=C(c1nccs1)N1CCN(C2CC(=O)N(c3ccc4oc(-c5ccc(F)cc5)nc4c3)C2)CC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The InChIKey is QACASYAEGDRJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3S/c26-17-3-1-16(2-4-17)23-28-20-13-18(5-6-21(20)34-23)31-15-19(14-22(31)32)29-8-10-30(11-9-29)25(33)24-27-7-12-35-24/h1-7,12-13,19H,8-11,14-15H2.
What are the key properties of 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 491.55 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 122653973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).