2-(3,6-dihydro-2H-pyran-4-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide

C24H23N5O2S — CID 118463840

IUPAC2-(3,6-dihydro-2H-pyran-4-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(C3=CCOCC3)c(-c3cccs3)nc2c1
InChIInChI=1S/C24H23N5O2S/c30-24(27-9-1-4-21-25-10-11-26-21)17-5-6-18-19(15-17)29-23(20-3-2-14-32-20)22(28-18)16-7-12-31-13-8-16/h2-3,5-7,10-11,14-15H,1,4,8-9,12-13H2,(H,25,26)(H,27,30)
InChIKeyWHPNGTOQYUNLJS-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.25
Rot. Bonds7

About 2-(3,6-dihydro-2H-pyran-4-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide

2-(3,6-dihydro-2H-pyran-4-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide (PubChem CID 118463840) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyran-4-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyran-4-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide
PubChem CID118463840
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name2-(3,6-dihydro-2H-pyran-4-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(C3=CCOCC3)c(-c3cccs3)nc2c1
InChIInChI=1S/C24H23N5O2S/c30-24(27-9-1-4-21-25-10-11-26-21)17-5-6-18-19(15-17)29-23(20-3-2-14-32-20)22(28-18)16-7-12-31-13-8-16/h2-3,5-7,10-11,14-15H,1,4,8-9,12-13H2,(H,25,26)(H,27,30)
InChIKeyWHPNGTOQYUNLJS-UHFFFAOYSA-N
XLogP4.25
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyran-4-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide?
The IUPAC name of 2-(3,6-dihydro-2H-pyran-4-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide (CID 118463840) is 2-(3,6-dihydro-2H-pyran-4-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyran-4-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide?
The canonical SMILES for 2-(3,6-dihydro-2H-pyran-4-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(C3=CCOCC3)c(-c3cccs3)nc2c1.
What is the InChIKey of 2-(3,6-dihydro-2H-pyran-4-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide?
The InChIKey is WHPNGTOQYUNLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c30-24(27-9-1-4-21-25-10-11-26-21)17-5-6-18-19(15-17)29-23(20-3-2-14-32-20)22(28-18)16-7-12-31-13-8-16/h2-3,5-7,10-11,14-15H,1,4,8-9,12-13H2,(H,25,26)(H,27,30).
What are the key properties of 2-(3,6-dihydro-2H-pyran-4-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide?
2-(3,6-dihydro-2H-pyran-4-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyran-4-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide is sourced from PubChem (CID 118463840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).