1-[4-[3-(4-chlorophenyl)-5-[4-(dimethylaminosulfanyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone

C24H26ClN5OS — CID 143313819

IUPAC1-[4-[3-(4-chlorophenyl)-5-[4-(dimethylaminosulfanyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ncc(N3CCN(SN(C)C)CC3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H26ClN5OS/c1-17(31)18-4-6-19(7-5-18)23-24(20-8-10-21(25)11-9-20)27-22(16-26-23)29-12-14-30(15-13-29)32-28(2)3/h4-11,16H,12-15H2,1-3H3
InChIKeyGOCFRDBOBXMKOE-UHFFFAOYSA-N
MW468.03 g/mol
LogP4.91
Rot. Bonds6

About 1-[4-[3-(4-chlorophenyl)-5-[4-(dimethylaminosulfanyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone

1-[4-[3-(4-chlorophenyl)-5-[4-(dimethylaminosulfanyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone (PubChem CID 143313819) has the molecular formula C24H26ClN5OS and a molecular weight of 468.03 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)-5-[4-(dimethylaminosulfanyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-chlorophenyl)-5-[4-(dimethylaminosulfanyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone
PubChem CID143313819
Molecular FormulaC24H26ClN5OS
Molecular Weight468.03 g/mol
Exact Mass467.15
IUPAC Name1-[4-[3-(4-chlorophenyl)-5-[4-(dimethylaminosulfanyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ncc(N3CCN(SN(C)C)CC3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H26ClN5OS/c1-17(31)18-4-6-19(7-5-18)23-24(20-8-10-21(25)11-9-20)27-22(16-26-23)29-12-14-30(15-13-29)32-28(2)3/h4-11,16H,12-15H2,1-3H3
InChIKeyGOCFRDBOBXMKOE-UHFFFAOYSA-N
XLogP4.91
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.03
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[3-(4-chlorophenyl)-5-[4-(dimethylaminosulfanyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone with MolForge

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Related Compounds

tert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 58851953
1-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-N,N-dipropylpiperidin-4-amine
CID 143313735
tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate
CID 58851995
1-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-N,N-diethylpyrrolidin-3-amine
CID 143313402
4-[6-(4-chlorophenyl)-5-thiomorpholin-4-ylpyrazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide
CID 143313174
1-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-N-(cyclopropylmethyl)-N-propylpiperidin-4-amine
CID 71200229
1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane
CID 143313316
N-[4-[5-(4-chlorophenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfanyl-N-methylmethanamine
CID 143313610
1-[5-(4-chlorophenyl)-6-(2-chloro-4-pyridinyl)pyrazin-2-yl]-4-(ethylamino)piperidine-4-carboxamide
CID 44576685
1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethanone
CID 22893150
2,3-bis(4-chlorophenyl)-5-methylpyrazine
CID 14096510
[4-(5,6-diphenylpyrazin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 162718253

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)-5-[4-(dimethylaminosulfanyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(4-chlorophenyl)-5-[4-(dimethylaminosulfanyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone (CID 143313819) is 1-[4-[3-(4-chlorophenyl)-5-[4-(dimethylaminosulfanyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)-5-[4-(dimethylaminosulfanyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(4-chlorophenyl)-5-[4-(dimethylaminosulfanyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone is CC(=O)c1ccc(-c2ncc(N3CCN(SN(C)C)CC3)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-[3-(4-chlorophenyl)-5-[4-(dimethylaminosulfanyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone?
The InChIKey is GOCFRDBOBXMKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5OS/c1-17(31)18-4-6-19(7-5-18)23-24(20-8-10-21(25)11-9-20)27-22(16-26-23)29-12-14-30(15-13-29)32-28(2)3/h4-11,16H,12-15H2,1-3H3.
What are the key properties of 1-[4-[3-(4-chlorophenyl)-5-[4-(dimethylaminosulfanyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone?
1-[4-[3-(4-chlorophenyl)-5-[4-(dimethylaminosulfanyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone has a molecular weight of 468.03 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chlorophenyl)-5-[4-(dimethylaminosulfanyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone is sourced from PubChem (CID 143313819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).