5-[(2-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-6-sulfanylidene-8H-pyrido[1,2-a]quinoxaline-3-carboxamide

C33H34FN5OS — CID 89054001

IUPAC5-[(2-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-6-sulfanylidene-8H-pyrido[1,2-a]quinoxaline-3-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=S)C1=CCC=CN12
InChIInChI=1S/C33H34FN5OS/c34-28-12-5-4-9-26(28)24-39-31-23-25(14-15-29(31)38-18-7-6-13-30(38)33(39)41)32(40)35-16-8-17-36-19-21-37(22-20-36)27-10-2-1-3-11-27/h1-5,7,9-15,18,23H,6,8,16-17,19-22,24H2,(H,35,40)
InChIKeyOPXOXXIZLWDDBG-UHFFFAOYSA-N
MW567.73 g/mol
LogP5.72
Rot. Bonds8

About 5-[(2-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-6-sulfanylidene-8H-pyrido[1,2-a]quinoxaline-3-carboxamide

5-[(2-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-6-sulfanylidene-8H-pyrido[1,2-a]quinoxaline-3-carboxamide (PubChem CID 89054001) has the molecular formula C33H34FN5OS and a molecular weight of 567.73 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-6-sulfanylidene-8H-pyrido[1,2-a]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-6-sulfanylidene-8H-pyrido[1,2-a]quinoxaline-3-carboxamide
PubChem CID89054001
Molecular FormulaC33H34FN5OS
Molecular Weight567.73 g/mol
Exact Mass567.25
IUPAC Name5-[(2-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-6-sulfanylidene-8H-pyrido[1,2-a]quinoxaline-3-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=S)C1=CCC=CN12
InChIInChI=1S/C33H34FN5OS/c34-28-12-5-4-9-26(28)24-39-31-23-25(14-15-29(31)38-18-7-6-13-30(38)33(39)41)32(40)35-16-8-17-36-19-21-37(22-20-36)27-10-2-1-3-11-27/h1-5,7,9-15,18,23H,6,8,16-17,19-22,24H2,(H,35,40)
InChIKeyOPXOXXIZLWDDBG-UHFFFAOYSA-N
XLogP5.72
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-6-sulfanylidene-8H-pyrido[1,2-a]quinoxaline-3-carboxamide?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-6-sulfanylidene-8H-pyrido[1,2-a]quinoxaline-3-carboxamide (CID 89054001) is 5-[(2-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-6-sulfanylidene-8H-pyrido[1,2-a]quinoxaline-3-carboxamide.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-6-sulfanylidene-8H-pyrido[1,2-a]quinoxaline-3-carboxamide?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-6-sulfanylidene-8H-pyrido[1,2-a]quinoxaline-3-carboxamide is O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=S)C1=CCC=CN12.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-6-sulfanylidene-8H-pyrido[1,2-a]quinoxaline-3-carboxamide?
The InChIKey is OPXOXXIZLWDDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5OS/c34-28-12-5-4-9-26(28)24-39-31-23-25(14-15-29(31)38-18-7-6-13-30(38)33(39)41)32(40)35-16-8-17-36-19-21-37(22-20-36)27-10-2-1-3-11-27/h1-5,7,9-15,18,23H,6,8,16-17,19-22,24H2,(H,35,40).
What are the key properties of 5-[(2-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-6-sulfanylidene-8H-pyrido[1,2-a]quinoxaline-3-carboxamide?
5-[(2-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-6-sulfanylidene-8H-pyrido[1,2-a]quinoxaline-3-carboxamide has a molecular weight of 567.73 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-6-sulfanylidene-8H-pyrido[1,2-a]quinoxaline-3-carboxamide is sourced from PubChem (CID 89054001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).