1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone

C26H34N6O2S — CID 3240070

IUPAC1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone
SMILESCc1ccc(C)n1CCN1CCN(C(=O)CSc2nc3ccccc3nc2N2CCOCC2)CC1
InChIInChI=1S/C26H34N6O2S/c1-20-7-8-21(2)32(20)14-11-29-9-12-30(13-10-29)24(33)19-35-26-25(31-15-17-34-18-16-31)27-22-5-3-4-6-23(22)28-26/h3-8H,9-19H2,1-2H3
InChIKeySYHDAUHOTVVALH-UHFFFAOYSA-N
MW494.67 g/mol
LogP2.82
Rot. Bonds7

About 1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone

1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone (PubChem CID 3240070) has the molecular formula C26H34N6O2S and a molecular weight of 494.67 g/mol. Its IUPAC name is 1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone
PubChem CID3240070
Molecular FormulaC26H34N6O2S
Molecular Weight494.67 g/mol
Exact Mass494.25
IUPAC Name1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone
SMILESCc1ccc(C)n1CCN1CCN(C(=O)CSc2nc3ccccc3nc2N2CCOCC2)CC1
InChIInChI=1S/C26H34N6O2S/c1-20-7-8-21(2)32(20)14-11-29-9-12-30(13-10-29)24(33)19-35-26-25(31-15-17-34-18-16-31)27-22-5-3-4-6-23(22)28-26/h3-8H,9-19H2,1-2H3
InChIKeySYHDAUHOTVVALH-UHFFFAOYSA-N
XLogP2.82
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone (CID 3240070) is 1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone is Cc1ccc(C)n1CCN1CCN(C(=O)CSc2nc3ccccc3nc2N2CCOCC2)CC1.
What is the InChIKey of 1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone?
The InChIKey is SYHDAUHOTVVALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2S/c1-20-7-8-21(2)32(20)14-11-29-9-12-30(13-10-29)24(33)19-35-26-25(31-15-17-34-18-16-31)27-22-5-3-4-6-23(22)28-26/h3-8H,9-19H2,1-2H3.
What are the key properties of 1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone?
1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone has a molecular weight of 494.67 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone is sourced from PubChem (CID 3240070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).