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

C24H19FN6O4S — CID 507920

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3,4-thiadiazol-2-yl)-1H-indole-7-carboxamide
SMILESO=C(Nc1nncs1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C24H19FN6O4S/c25-17-7-6-15(21(33)28-24-29-27-13-36-24)19-18(17)16(12-26-19)20(32)23(35)31-10-8-30(9-11-31)22(34)14-4-2-1-3-5-14/h1-7,12-13,26H,8-11H2,(H,28,29,33)
InChIKeyYICRGOSXJZBRNF-UHFFFAOYSA-N
MW506.52 g/mol
LogP2.58
Rot. Bonds5

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

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3,4-thiadiazol-2-yl)-1H-indole-7-carboxamide (PubChem CID 507920) has the molecular formula C24H19FN6O4S and a molecular weight of 506.52 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3,4-thiadiazol-2-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3,4-thiadiazol-2-yl)-1H-indole-7-carboxamide
PubChem CID507920
Molecular FormulaC24H19FN6O4S
Molecular Weight506.52 g/mol
Exact Mass506.12
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3,4-thiadiazol-2-yl)-1H-indole-7-carboxamide
SMILESO=C(Nc1nncs1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C24H19FN6O4S/c25-17-7-6-15(21(33)28-24-29-27-13-36-24)19-18(17)16(12-26-19)20(32)23(35)31-10-8-30(9-11-31)22(34)14-4-2-1-3-5-14/h1-7,12-13,26H,8-11H2,(H,28,29,33)
InChIKeyYICRGOSXJZBRNF-UHFFFAOYSA-N
XLogP2.58
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3,4-thiadiazol-2-yl)-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3,4-thiadiazol-2-yl)-1H-indole-7-carboxamide (CID 507920) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3,4-thiadiazol-2-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3,4-thiadiazol-2-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3,4-thiadiazol-2-yl)-1H-indole-7-carboxamide is O=C(Nc1nncs1)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]-4-fluoro-N-(1,3,4-thiadiazol-2-yl)-1H-indole-7-carboxamide?
The InChIKey is YICRGOSXJZBRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O4S/c25-17-7-6-15(21(33)28-24-29-27-13-36-24)19-18(17)16(12-26-19)20(32)23(35)31-10-8-30(9-11-31)22(34)14-4-2-1-3-5-14/h1-7,12-13,26H,8-11H2,(H,28,29,33).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3,4-thiadiazol-2-yl)-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3,4-thiadiazol-2-yl)-1H-indole-7-carboxamide has a molecular weight of 506.52 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3,4-thiadiazol-2-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 507920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).