N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine

C27H32N4O3S — CID 66747356

IUPACN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine
SMILESCOc1ccc2ncc(SCCN3CCC(NC(C4=CC=CCC4)C4=COC=CO4)CC3)nc2c1
InChIInChI=1S/C27H32N4O3S/c1-32-22-7-8-23-24(17-22)30-26(18-28-23)35-16-13-31-11-9-21(10-12-31)29-27(20-5-3-2-4-6-20)25-19-33-14-15-34-25/h2-3,5,7-8,14-15,17-19,21,27,29H,4,6,9-13,16H2,1H3
InChIKeyFVAMYFOOMULQCY-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.79
Rot. Bonds9

About N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine

N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine (PubChem CID 66747356) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine
PubChem CID66747356
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine
SMILESCOc1ccc2ncc(SCCN3CCC(NC(C4=CC=CCC4)C4=COC=CO4)CC3)nc2c1
InChIInChI=1S/C27H32N4O3S/c1-32-22-7-8-23-24(17-22)30-26(18-28-23)35-16-13-31-11-9-21(10-12-31)29-27(20-5-3-2-4-6-20)25-19-33-14-15-34-25/h2-3,5,7-8,14-15,17-19,21,27,29H,4,6,9-13,16H2,1H3
InChIKeyFVAMYFOOMULQCY-UHFFFAOYSA-N
XLogP4.79
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine with MolForge

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Related Compounds

1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-4-amine
CID 46852846
(3R,6S)-N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6-[(3-methoxyquinoxalin-5-yl)oxymethyl]oxan-3-amine
CID 69469126
2-[6-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
CID 69472341
7-chloro-N-[1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46835913
4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol
CID 91386195
2-[2-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]morpholin-4-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
CID 69441411
2-(7-methoxyquinoxalin-2-yl)sulfanylethanol
CID 66746258
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-amine
CID 66671441
2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol
CID 91281604
2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]piperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol
CID 91110553
2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-(3-piperidin-1-ylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90240505
1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methoxyethyl)piperidine
CID 66726822

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine?
The IUPAC name of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine (CID 66747356) is N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine.
What is the SMILES notation for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine?
The canonical SMILES for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine is COc1ccc2ncc(SCCN3CCC(NC(C4=CC=CCC4)C4=COC=CO4)CC3)nc2c1.
What is the InChIKey of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine?
The InChIKey is FVAMYFOOMULQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-32-22-7-8-23-24(17-22)30-26(18-28-23)35-16-13-31-11-9-21(10-12-31)29-27(20-5-3-2-4-6-20)25-19-33-14-15-34-25/h2-3,5,7-8,14-15,17-19,21,27,29H,4,6,9-13,16H2,1H3.
What are the key properties of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine?
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine has a molecular weight of 492.65 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine is sourced from PubChem (CID 66747356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).