1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone

C27H33N5O2S — CID 22332555

IUPAC1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone
SMILESCc1ccc(OCCN2CCN(C(=O)CSc3nc4ccccc4nc3N3CCCC3)CC2)cc1
InChIInChI=1S/C27H33N5O2S/c1-21-8-10-22(11-9-21)34-19-18-30-14-16-31(17-15-30)25(33)20-35-27-26(32-12-4-5-13-32)28-23-6-2-3-7-24(23)29-27/h2-3,6-11H,4-5,12-20H2,1H3
InChIKeyNFCVFNNQWNAWOP-UHFFFAOYSA-N
MW491.66 g/mol
LogP3.85
Rot. Bonds8

About 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone

1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone (PubChem CID 22332555) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone
PubChem CID22332555
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone
SMILESCc1ccc(OCCN2CCN(C(=O)CSc3nc4ccccc4nc3N3CCCC3)CC2)cc1
InChIInChI=1S/C27H33N5O2S/c1-21-8-10-22(11-9-21)34-19-18-30-14-16-31(17-15-30)25(33)20-35-27-26(32-12-4-5-13-32)28-23-6-2-3-7-24(23)29-27/h2-3,6-11H,4-5,12-20H2,1H3
InChIKeyNFCVFNNQWNAWOP-UHFFFAOYSA-N
XLogP3.85
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone (CID 22332555) is 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone is Cc1ccc(OCCN2CCN(C(=O)CSc3nc4ccccc4nc3N3CCCC3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone?
The InChIKey is NFCVFNNQWNAWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-21-8-10-22(11-9-21)34-19-18-30-14-16-31(17-15-30)25(33)20-35-27-26(32-12-4-5-13-32)28-23-6-2-3-7-24(23)29-27/h2-3,6-11H,4-5,12-20H2,1H3.
What are the key properties of 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone?
1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone has a molecular weight of 491.66 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone is sourced from PubChem (CID 22332555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).