(1-thiophen-2-ylsulfonylpiperidin-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

C24H33N3O6S2 — CID 15998426

IUPAC(1-thiophen-2-ylsulfonylpiperidin-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)c(OC)c1OC
InChIInChI=1S/C24H33N3O6S2/c1-31-20-7-6-19(22(32-2)23(20)33-3)17-25-12-14-26(15-13-25)24(28)18-8-10-27(11-9-18)35(29,30)21-5-4-16-34-21/h4-7,16,18H,8-15,17H2,1-3H3
InChIKeyFSDHIUXPGFGKEC-UHFFFAOYSA-N
MW523.68 g/mol
LogP2.52
Rot. Bonds8

About (1-thiophen-2-ylsulfonylpiperidin-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

(1-thiophen-2-ylsulfonylpiperidin-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 15998426) has the molecular formula C24H33N3O6S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is (1-thiophen-2-ylsulfonylpiperidin-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-thiophen-2-ylsulfonylpiperidin-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID15998426
Molecular FormulaC24H33N3O6S2
Molecular Weight523.68 g/mol
Exact Mass523.18
IUPAC Name(1-thiophen-2-ylsulfonylpiperidin-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)c(OC)c1OC
InChIInChI=1S/C24H33N3O6S2/c1-31-20-7-6-19(22(32-2)23(20)33-3)17-25-12-14-26(15-13-25)24(28)18-8-10-27(11-9-18)35(29,30)21-5-4-16-34-21/h4-7,16,18H,8-15,17H2,1-3H3
InChIKeyFSDHIUXPGFGKEC-UHFFFAOYSA-N
XLogP2.52
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-thiophen-2-ylsulfonylpiperidin-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (1-thiophen-2-ylsulfonylpiperidin-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (CID 15998426) is (1-thiophen-2-ylsulfonylpiperidin-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-thiophen-2-ylsulfonylpiperidin-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (1-thiophen-2-ylsulfonylpiperidin-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)c(OC)c1OC.
What is the InChIKey of (1-thiophen-2-ylsulfonylpiperidin-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is FSDHIUXPGFGKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6S2/c1-31-20-7-6-19(22(32-2)23(20)33-3)17-25-12-14-26(15-13-25)24(28)18-8-10-27(11-9-18)35(29,30)21-5-4-16-34-21/h4-7,16,18H,8-15,17H2,1-3H3.
What are the key properties of (1-thiophen-2-ylsulfonylpiperidin-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
(1-thiophen-2-ylsulfonylpiperidin-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 523.68 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-thiophen-2-ylsulfonylpiperidin-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 15998426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).