N-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoxaline-6-carboxamide

C23H22N6OS — CID 90116306

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoxaline-6-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nc(N3CCNCC3)cnc2c1
InChIInChI=1S/C23H22N6OS/c24-17-5-3-15(21-2-1-11-31-21)12-19(17)28-23(30)16-4-6-18-20(13-16)26-14-22(27-18)29-9-7-25-8-10-29/h1-6,11-14,25H,7-10,24H2,(H,28,30)
InChIKeyHKYMRBDGDNAIPA-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.60
Rot. Bonds4

About N-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoxaline-6-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoxaline-6-carboxamide (PubChem CID 90116306) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoxaline-6-carboxamide
PubChem CID90116306
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoxaline-6-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nc(N3CCNCC3)cnc2c1
InChIInChI=1S/C23H22N6OS/c24-17-5-3-15(21-2-1-11-31-21)12-19(17)28-23(30)16-4-6-18-20(13-16)26-14-22(27-18)29-9-7-25-8-10-29/h1-6,11-14,25H,7-10,24H2,(H,28,30)
InChIKeyHKYMRBDGDNAIPA-UHFFFAOYSA-N
XLogP3.60
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoxaline-6-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoxaline-6-carboxamide (CID 90116306) is N-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoxaline-6-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoxaline-6-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoxaline-6-carboxamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nc(N3CCNCC3)cnc2c1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoxaline-6-carboxamide?
The InChIKey is HKYMRBDGDNAIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c24-17-5-3-15(21-2-1-11-31-21)12-19(17)28-23(30)16-4-6-18-20(13-16)26-14-22(27-18)29-9-7-25-8-10-29/h1-6,11-14,25H,7-10,24H2,(H,28,30).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoxaline-6-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoxaline-6-carboxamide has a molecular weight of 430.54 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoxaline-6-carboxamide is sourced from PubChem (CID 90116306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).