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

C26H22FN5O3S — CID 56947705

IUPAC4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(1,3-thiazole-2-carbonyl)piperazin-2-one
SMILESO=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)C(=O)C2)C1
InChIInChI=1S/C26H22FN5O3S/c27-19-2-4-20(5-3-19)31-9-7-17-13-18(1-6-22(17)31)25(34)30-14-21(15-30)29-10-11-32(23(33)16-29)26(35)24-28-8-12-36-24/h1-9,12-13,21H,10-11,14-16H2
InChIKeyQHOCXZGELUXTKU-UHFFFAOYSA-N
MW503.56 g/mol
LogP3.04
Rot. Bonds4

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

4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(1,3-thiazole-2-carbonyl)piperazin-2-one (PubChem CID 56947705) has the molecular formula C26H22FN5O3S and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(1,3-thiazole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(1,3-thiazole-2-carbonyl)piperazin-2-one
PubChem CID56947705
Molecular FormulaC26H22FN5O3S
Molecular Weight503.56 g/mol
Exact Mass503.14
IUPAC Name4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(1,3-thiazole-2-carbonyl)piperazin-2-one
SMILESO=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)C(=O)C2)C1
InChIInChI=1S/C26H22FN5O3S/c27-19-2-4-20(5-3-19)31-9-7-17-13-18(1-6-22(17)31)25(34)30-14-21(15-30)29-10-11-32(23(33)16-29)26(35)24-28-8-12-36-24/h1-9,12-13,21H,10-11,14-16H2
InChIKeyQHOCXZGELUXTKU-UHFFFAOYSA-N
XLogP3.04
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(1,3-thiazole-2-carbonyl)piperazin-2-one?
The IUPAC name of 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(1,3-thiazole-2-carbonyl)piperazin-2-one (CID 56947705) is 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(1,3-thiazole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(1,3-thiazole-2-carbonyl)piperazin-2-one?
The canonical SMILES for 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(1,3-thiazole-2-carbonyl)piperazin-2-one is O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)C(=O)C2)C1.
What is the InChIKey of 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(1,3-thiazole-2-carbonyl)piperazin-2-one?
The InChIKey is QHOCXZGELUXTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3S/c27-19-2-4-20(5-3-19)31-9-7-17-13-18(1-6-22(17)31)25(34)30-14-21(15-30)29-10-11-32(23(33)16-29)26(35)24-28-8-12-36-24/h1-9,12-13,21H,10-11,14-16H2.
What are the key properties of 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(1,3-thiazole-2-carbonyl)piperazin-2-one?
4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(1,3-thiazole-2-carbonyl)piperazin-2-one has a molecular weight of 503.56 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(1,3-thiazole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 56947705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).