[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

C26H26N4OS — CID 46093496

IUPAC[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESCc1cc2nc(-c3ccccc3)c(N3CCCN(C(=O)c4cccs4)CC3)nc2cc1C
InChIInChI=1S/C26H26N4OS/c1-18-16-21-22(17-19(18)2)28-25(24(27-21)20-8-4-3-5-9-20)29-11-7-12-30(14-13-29)26(31)23-10-6-15-32-23/h3-6,8-10,15-17H,7,11-14H2,1-2H3
InChIKeyWJHJAYITBDALCQ-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.33
Rot. Bonds3

About [4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 46093496) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is [4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
PubChem CID46093496
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESCc1cc2nc(-c3ccccc3)c(N3CCCN(C(=O)c4cccs4)CC3)nc2cc1C
InChIInChI=1S/C26H26N4OS/c1-18-16-21-22(17-19(18)2)28-25(24(27-21)20-8-4-3-5-9-20)29-11-7-12-30(14-13-29)26(31)23-10-6-15-32-23/h3-6,8-10,15-17H,7,11-14H2,1-2H3
InChIKeyWJHJAYITBDALCQ-UHFFFAOYSA-N
XLogP5.33
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

(5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093511
[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46093638
(4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093506
(2-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093474
(4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093514
[4-(5,6-diphenylpyrazin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 162718253
(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798106
(2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one
CID 92770846
methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate
CID 46093444
1-ethyl-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoxalin-2-one
CID 46393079
[4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 133372675
[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 7292425

Frequently Asked Questions

What is the IUPAC name of [4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (CID 46093496) is [4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is Cc1cc2nc(-c3ccccc3)c(N3CCCN(C(=O)c4cccs4)CC3)nc2cc1C.
What is the InChIKey of [4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The InChIKey is WJHJAYITBDALCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-18-16-21-22(17-19(18)2)28-25(24(27-21)20-8-4-3-5-9-20)29-11-7-12-30(14-13-29)26(31)23-10-6-15-32-23/h3-6,8-10,15-17H,7,11-14H2,1-2H3.
What are the key properties of [4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 442.59 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 46093496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).