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

C19H17FN4O3S — CID 506353

IUPAC1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESCc1nc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4cccc(F)c34)CC2)cs1
InChIInChI=1S/C19H17FN4O3S/c1-11-22-15(10-28-11)18(26)23-5-7-24(8-6-23)19(27)17(25)12-9-21-14-4-2-3-13(20)16(12)14/h2-4,9-10,21H,5-8H2,1H3
InChIKeyPXGRYXVSNBZVCB-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.24
Rot. Bonds3

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

1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 506353) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID506353
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Name1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESCc1nc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4cccc(F)c34)CC2)cs1
InChIInChI=1S/C19H17FN4O3S/c1-11-22-15(10-28-11)18(26)23-5-7-24(8-6-23)19(27)17(25)12-9-21-14-4-2-3-13(20)16(12)14/h2-4,9-10,21H,5-8H2,1H3
InChIKeyPXGRYXVSNBZVCB-UHFFFAOYSA-N
XLogP2.24
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.24
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

2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester
CID 4668801
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-(4-methyl-2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280239
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280242
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methyl-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-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 506353) is 1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methyl-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-(2-methyl-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-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione is Cc1nc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4cccc(F)c34)CC2)cs1.
What is the InChIKey of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is PXGRYXVSNBZVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-11-22-15(10-28-11)18(26)23-5-7-24(8-6-23)19(27)17(25)12-9-21-14-4-2-3-13(20)16(12)14/h2-4,9-10,21H,5-8H2,1H3.
What are the key properties of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione?
1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 400.44 g/mol, XLogP of 2.24, 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-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 506353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).