[4-(4-methoxyphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone

C21H27N3O4S2 — CID 15988659

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-28-19-6-4-18(5-7-19)22-12-14-23(15-13-22)21(25)17-8-10-24(11-9-17)30(26,27)20-3-2-16-29-20/h2-7,16-17H,8-15H2,1H3
InChIKeyZPSHIYRNJIHLGR-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.51
Rot. Bonds5

About [4-(4-methoxyphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone (PubChem CID 15988659) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
PubChem CID15988659
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-28-19-6-4-18(5-7-19)22-12-14-23(15-13-22)21(25)17-8-10-24(11-9-17)30(26,27)20-3-2-16-29-20/h2-7,16-17H,8-15H2,1H3
InChIKeyZPSHIYRNJIHLGR-UHFFFAOYSA-N
XLogP2.51
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone (CID 15988659) is [4-(4-methoxyphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone is COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The InChIKey is ZPSHIYRNJIHLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-28-19-6-4-18(5-7-19)22-12-14-23(15-13-22)21(25)17-8-10-24(11-9-17)30(26,27)20-3-2-16-29-20/h2-7,16-17H,8-15H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone has a molecular weight of 449.60 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 15988659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).