3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide

C25H22FN5O4S — CID 507857

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide
SMILESO=C(NC1=NCCS1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C25H22FN5O4S/c26-18-7-6-16(22(33)29-25-27-8-13-36-25)20-19(18)17(14-28-20)21(32)24(35)31-11-9-30(10-12-31)23(34)15-4-2-1-3-5-15/h1-7,14,28H,8-13H2,(H,27,29,33)
InChIKeyTXPWZDQWLMEXJS-UHFFFAOYSA-N
MW507.55 g/mol
LogP2.31
Rot. Bonds4

About 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide (PubChem CID 507857) has the molecular formula C25H22FN5O4S and a molecular weight of 507.55 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide
PubChem CID507857
Molecular FormulaC25H22FN5O4S
Molecular Weight507.55 g/mol
Exact Mass507.14
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide
SMILESO=C(NC1=NCCS1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C25H22FN5O4S/c26-18-7-6-16(22(33)29-25-27-8-13-36-25)20-19(18)17(14-28-20)21(32)24(35)31-11-9-30(10-12-31)23(34)15-4-2-1-3-5-15/h1-7,14,28H,8-13H2,(H,27,29,33)
InChIKeyTXPWZDQWLMEXJS-UHFFFAOYSA-N
XLogP2.31
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide (CID 507857) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide is O=C(NC1=NCCS1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide?
The InChIKey is TXPWZDQWLMEXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4S/c26-18-7-6-16(22(33)29-25-27-8-13-36-25)20-19(18)17(14-28-20)21(32)24(35)31-11-9-30(10-12-31)23(34)15-4-2-1-3-5-15/h1-7,14,28H,8-13H2,(H,27,29,33).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide has a molecular weight of 507.55 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide is sourced from PubChem (CID 507857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).