[4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

C20H24N2O2S — CID 4601639

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3csc4c3CCCC4)CC2)cc1
InChIInChI=1S/C20H24N2O2S/c1-24-16-8-6-15(7-9-16)21-10-12-22(13-11-21)20(23)18-14-25-19-5-3-2-4-17(18)19/h6-9,14H,2-5,10-13H2,1H3
InChIKeyHQEFPDNDRDYCCC-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.60
Rot. Bonds3

About [4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (PubChem CID 4601639) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
PubChem CID4601639
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3csc4c3CCCC4)CC2)cc1
InChIInChI=1S/C20H24N2O2S/c1-24-16-8-6-15(7-9-16)21-10-12-22(13-11-21)20(23)18-14-25-19-5-3-2-4-17(18)19/h6-9,14H,2-5,10-13H2,1H3
InChIKeyHQEFPDNDRDYCCC-UHFFFAOYSA-N
XLogP3.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 29028742
(4-ethyl-5-methylthiophen-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 17217172
1-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperazine
CID 22554321
2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 55887141
(3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110856426
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
CID 46252904
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 79410367
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide
CID 55965328
[4-(methoxymethyl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6498957
1-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9159086

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (CID 4601639) is [4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is COc1ccc(N2CCN(C(=O)c3csc4c3CCCC4)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The InChIKey is HQEFPDNDRDYCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-24-16-8-6-15(7-9-16)21-10-12-22(13-11-21)20(23)18-14-25-19-5-3-2-4-17(18)19/h6-9,14H,2-5,10-13H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone has a molecular weight of 356.49 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 4601639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).