1-(4-fluoro-1H-indol-3-yl)-2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione

C18H15FN4O3S — CID 506354

IUPAC1-(4-fluoro-1H-indol-3-yl)-2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2cscn2)CC1)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C18H15FN4O3S/c19-12-2-1-3-13-15(12)11(8-20-13)16(24)18(26)23-6-4-22(5-7-23)17(25)14-9-27-10-21-14/h1-3,8-10,20H,4-7H2
InChIKeyHJHLFRALOIPOMA-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.93
Rot. Bonds3

About 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione

1-(4-fluoro-1H-indol-3-yl)-2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 506354) has the molecular formula C18H15FN4O3S and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-fluoro-1H-indol-3-yl)-2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID506354
Molecular FormulaC18H15FN4O3S
Molecular Weight386.41 g/mol
Exact Mass386.08
IUPAC Name1-(4-fluoro-1H-indol-3-yl)-2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2cscn2)CC1)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C18H15FN4O3S/c19-12-2-1-3-13-15(12)11(8-20-13)16(24)18(26)23-6-4-22(5-7-23)17(25)14-9-27-10-21-14/h1-3,8-10,20H,4-7H2
InChIKeyHJHLFRALOIPOMA-UHFFFAOYSA-N
XLogP1.93
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4,6-difluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506237
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiazol-2-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507810
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-thienyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507811
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-thienyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507830
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-N-(4,5-dihydrothiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide
CID 507857
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-thiazol-2-yl-1H-indole-7-carboxamide
CID 507919
N-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507921
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-thiazol-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280237
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(3-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280243
1-(4-benzoylpiperazin-1-yl)-2-(7-thiazol-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280245
1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280248
Indole-based 6-membered lactam, 3b
CID 44143545

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 506354) is 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2cscn2)CC1)c1c[nH]c2cccc(F)c12.
What is the InChIKey of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is HJHLFRALOIPOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3S/c19-12-2-1-3-13-15(12)11(8-20-13)16(24)18(26)23-6-4-22(5-7-23)17(25)14-9-27-10-21-14/h1-3,8-10,20H,4-7H2.
What are the key properties of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione?
1-(4-fluoro-1H-indol-3-yl)-2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 386.41 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 506354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).