1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone

C25H30N6OS — CID 3244198

IUPAC1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone
SMILESCc1ccnc(N2CCN(C(=O)CSc3nc4ccccc4nc3N3CCCCC3)CC2)c1
InChIInChI=1S/C25H30N6OS/c1-19-9-10-26-22(17-19)29-13-15-30(16-14-29)23(32)18-33-25-24(31-11-5-2-6-12-31)27-20-7-3-4-8-21(20)28-25/h3-4,7-10,17H,2,5-6,11-16,18H2,1H3
InChIKeyUNBALVWETPCBCC-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.76
Rot. Bonds5

About 1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone

1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone (PubChem CID 3244198) has the molecular formula C25H30N6OS and a molecular weight of 462.62 g/mol. Its IUPAC name is 1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone
PubChem CID3244198
Molecular FormulaC25H30N6OS
Molecular Weight462.62 g/mol
Exact Mass462.22
IUPAC Name1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone
SMILESCc1ccnc(N2CCN(C(=O)CSc3nc4ccccc4nc3N3CCCCC3)CC2)c1
InChIInChI=1S/C25H30N6OS/c1-19-9-10-26-22(17-19)29-13-15-30(16-14-29)23(32)18-33-25-24(31-11-5-2-6-12-31)27-20-7-3-4-8-21(20)28-25/h3-4,7-10,17H,2,5-6,11-16,18H2,1H3
InChIKeyUNBALVWETPCBCC-UHFFFAOYSA-N
XLogP3.76
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone with MolForge

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Related Compounds

1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone
CID 22332666
3-(4-methyl-2-pyridinyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 17404456
1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone
CID 98206789
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone
CID 22332615
1-(1,2-oxazolidin-2-yl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone
CID 99701778
2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 137289698
1-(4-cyclohexylpiperazin-1-yl)-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanylethanone
CID 92651646
2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 22332579
2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38261707
2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344113
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylethanone
CID 50836121
[2-(azepan-1-yl)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174556

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone (CID 3244198) is 1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone is Cc1ccnc(N2CCN(C(=O)CSc3nc4ccccc4nc3N3CCCCC3)CC2)c1.
What is the InChIKey of 1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone?
The InChIKey is UNBALVWETPCBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6OS/c1-19-9-10-26-22(17-19)29-13-15-30(16-14-29)23(32)18-33-25-24(31-11-5-2-6-12-31)27-20-7-3-4-8-21(20)28-25/h3-4,7-10,17H,2,5-6,11-16,18H2,1H3.
What are the key properties of 1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone?
1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone has a molecular weight of 462.62 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone is sourced from PubChem (CID 3244198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).