[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-(4-methylpiperidin-1-yl)methanone

C22H29N3O4S2 — CID 50777628

IUPAC[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cc(C(=O)N4CCC(C)CC4)cs3)CC2)cc1
InChIInChI=1S/C22H29N3O4S2/c1-17-7-9-24(10-8-17)22(26)18-15-21(30-16-18)31(27,28)25-13-11-23(12-14-25)19-3-5-20(29-2)6-4-19/h3-6,15-17H,7-14H2,1-2H3
InChIKeyXBOQWJVSRFIJLP-UHFFFAOYSA-N
MW463.63 g/mol
LogP3.14
Rot. Bonds5

About [5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-(4-methylpiperidin-1-yl)methanone

[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 50777628) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is [5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID50777628
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC Name[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cc(C(=O)N4CCC(C)CC4)cs3)CC2)cc1
InChIInChI=1S/C22H29N3O4S2/c1-17-7-9-24(10-8-17)22(26)18-15-21(30-16-18)31(27,28)25-13-11-23(12-14-25)19-3-5-20(29-2)6-4-19/h3-6,15-17H,7-14H2,1-2H3
InChIKeyXBOQWJVSRFIJLP-UHFFFAOYSA-N
XLogP3.14
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.14
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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Related Compounds

[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-morpholin-4-ylmethanone
CID 50777841
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 53161058
[5-(4-methylpiperidin-1-yl)sulfonylthiophen-3-yl]-piperidin-1-ylmethanone
CID 50777781
1-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazine
CID 1166949
N-(4-methoxyphenyl)-1-[4-(pyrrolidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
CID 53006794
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55334086
(3-methoxyphenyl)-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone
CID 113079051
(4-phenylpiperazin-1-yl)-[1-[4-(pyrrolidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidin-4-yl]methanone
CID 53006795
[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38575216
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
[(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 92671050
(3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110856426

Frequently Asked Questions

What is the IUPAC name of [5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-(4-methylpiperidin-1-yl)methanone (CID 50777628) is [5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-(4-methylpiperidin-1-yl)methanone is COc1ccc(N2CCN(S(=O)(=O)c3cc(C(=O)N4CCC(C)CC4)cs3)CC2)cc1.
What is the InChIKey of [5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is XBOQWJVSRFIJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-17-7-9-24(10-8-17)22(26)18-15-21(30-16-18)31(27,28)25-13-11-23(12-14-25)19-3-5-20(29-2)6-4-19/h3-6,15-17H,7-14H2,1-2H3.
What are the key properties of [5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-(4-methylpiperidin-1-yl)methanone?
[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 463.63 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 50777628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).