1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

C25H31N5OS — CID 91567556

IUPAC1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3ccc(SN(C)C)cc3)CC2)n1
InChIInChI=1S/C25H31N5OS/c1-19-17-20(2)30(26-19)18-25(31)29-15-13-28(14-16-29)24-8-6-5-7-23(24)21-9-11-22(12-10-21)32-27(3)4/h5-12,17H,13-16,18H2,1-4H3
InChIKeyJBMIKRMEBXYNOM-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.08
Rot. Bonds6

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

1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 91567556) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID91567556
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3ccc(SN(C)C)cc3)CC2)n1
InChIInChI=1S/C25H31N5OS/c1-19-17-20(2)30(26-19)18-25(31)29-15-13-28(14-16-29)24-8-6-5-7-23(24)21-9-11-22(12-10-21)32-27(3)4/h5-12,17H,13-16,18H2,1-4H3
InChIKeyJBMIKRMEBXYNOM-UHFFFAOYSA-N
XLogP4.08
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 91567556) is 1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3ccc(SN(C)C)cc3)CC2)n1.
What is the InChIKey of 1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is JBMIKRMEBXYNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-19-17-20(2)30(26-19)18-25(31)29-15-13-28(14-16-29)24-8-6-5-7-23(24)21-9-11-22(12-10-21)32-27(3)4/h5-12,17H,13-16,18H2,1-4H3.
What are the key properties of 1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 449.62 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 91567556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).