1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone

C22H30N4OS — CID 22332666

IUPAC1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone
SMILESCC1CCN(c2nc3ccccc3nc2SCC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H30N4OS/c1-17-10-14-26(15-11-17)21-22(24-19-9-5-4-8-18(19)23-21)28-16-20(27)25-12-6-2-3-7-13-25/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3
InChIKeyBZCCWZUMUWUYJZ-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.36
Rot. Bonds4

About 1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone

1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone (PubChem CID 22332666) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone
PubChem CID22332666
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone
SMILESCC1CCN(c2nc3ccccc3nc2SCC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H30N4OS/c1-17-10-14-26(15-11-17)21-22(24-19-9-5-4-8-18(19)23-21)28-16-20(27)25-12-6-2-3-7-13-25/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3
InChIKeyBZCCWZUMUWUYJZ-UHFFFAOYSA-N
XLogP4.36
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone with MolForge

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Related Compounds

1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone
CID 92651646
N-(2,3-dimethylphenyl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylacetamide
CID 22332601
1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone
CID 3244198
2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 22332579
1-(1,2-oxazolidin-2-yl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone
CID 99701778
1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone
CID 98206789
1-(4-methylpiperidin-1-yl)-2-quinazolin-4-ylsulfanylethanone
CID 2378987
1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-piperidin-1-ylquinoxalin-2-one
CID 91951447
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone
CID 22332615
2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 3221470
1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23965134
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 43238172

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone (CID 22332666) is 1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone is CC1CCN(c2nc3ccccc3nc2SCC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone?
The InChIKey is BZCCWZUMUWUYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-17-10-14-26(15-11-17)21-22(24-19-9-5-4-8-18(19)23-21)28-16-20(27)25-12-6-2-3-7-13-25/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone?
1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone has a molecular weight of 398.58 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone is sourced from PubChem (CID 22332666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).