2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone

C21H28N4O3S2 — CID 55369200

IUPAC2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C21H28N4O3S2/c26-20(24-14-12-23(13-15-24)17-18-6-8-22-9-7-18)16-19-4-5-21(29-19)30(27,28)25-10-2-1-3-11-25/h4-9H,1-3,10-17H2
InChIKeyXMNSJMWVXKQOSO-UHFFFAOYSA-N
MW448.61 g/mol
LogP2.20
Rot. Bonds6

About 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone

2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 55369200) has the molecular formula C21H28N4O3S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
PubChem CID55369200
Molecular FormulaC21H28N4O3S2
Molecular Weight448.61 g/mol
Exact Mass448.16
IUPAC Name2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C21H28N4O3S2/c26-20(24-14-12-23(13-15-24)17-18-6-8-22-9-7-18)16-19-4-5-21(29-19)30(27,28)25-10-2-1-3-11-25/h4-9H,1-3,10-17H2
InChIKeyXMNSJMWVXKQOSO-UHFFFAOYSA-N
XLogP2.20
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 34347338
2-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067970
1-(5-ethylthiophen-2-yl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 113074210
1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 55496650
1-(4-aminopiperidin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119375493
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119545474
4-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]morpholine-2-carboxylic acid
CID 119239114
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 55330438
1-(3-methylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119578248
1-(3-aminopiperidin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119379191
5-[2-(azocan-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 60759039
2-[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067977

Frequently Asked Questions

What is the IUPAC name of 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone (CID 55369200) is 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone is O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is XMNSJMWVXKQOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S2/c26-20(24-14-12-23(13-15-24)17-18-6-8-22-9-7-18)16-19-4-5-21(29-19)30(27,28)25-10-2-1-3-11-25/h4-9H,1-3,10-17H2.
What are the key properties of 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 448.61 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55369200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).