1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenoxypyrazin-2-yl)sulfanylethanone

C23H23ClN4O2S — CID 46392455

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenoxypyrazin-2-yl)sulfanylethanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CSc2nccnc2Oc2ccccc2)CC1
InChIInChI=1S/C23H23ClN4O2S/c1-17-7-8-18(24)15-20(17)27-11-13-28(14-12-27)21(29)16-31-23-22(25-9-10-26-23)30-19-5-3-2-4-6-19/h2-10,15H,11-14,16H2,1H3
InChIKeyDGQKYOAFEPGGJV-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.67
Rot. Bonds6

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenoxypyrazin-2-yl)sulfanylethanone

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenoxypyrazin-2-yl)sulfanylethanone (PubChem CID 46392455) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenoxypyrazin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenoxypyrazin-2-yl)sulfanylethanone
PubChem CID46392455
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenoxypyrazin-2-yl)sulfanylethanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CSc2nccnc2Oc2ccccc2)CC1
InChIInChI=1S/C23H23ClN4O2S/c1-17-7-8-18(24)15-20(17)27-11-13-28(14-12-27)21(29)16-31-23-22(25-9-10-26-23)30-19-5-3-2-4-6-19/h2-10,15H,11-14,16H2,1H3
InChIKeyDGQKYOAFEPGGJV-UHFFFAOYSA-N
XLogP4.67
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenoxypyrazin-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenoxypyrazin-2-yl)sulfanylethanone (CID 46392455) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenoxypyrazin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenoxypyrazin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenoxypyrazin-2-yl)sulfanylethanone is Cc1ccc(Cl)cc1N1CCN(C(=O)CSc2nccnc2Oc2ccccc2)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenoxypyrazin-2-yl)sulfanylethanone?
The InChIKey is DGQKYOAFEPGGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-17-7-8-18(24)15-20(17)27-11-13-28(14-12-27)21(29)16-31-23-22(25-9-10-26-23)30-19-5-3-2-4-6-19/h2-10,15H,11-14,16H2,1H3.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenoxypyrazin-2-yl)sulfanylethanone?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenoxypyrazin-2-yl)sulfanylethanone has a molecular weight of 454.98 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenoxypyrazin-2-yl)sulfanylethanone is sourced from PubChem (CID 46392455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).