1-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperazine

C20H26N2OS — CID 22554321

IUPAC1-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperazine
SMILESCOc1ccc(N2CCN(Cc3csc4c3CCCC4)CC2)cc1
InChIInChI=1S/C20H26N2OS/c1-23-18-8-6-17(7-9-18)22-12-10-21(11-13-22)14-16-15-24-20-5-3-2-4-19(16)20/h6-9,15H,2-5,10-14H2,1H3
InChIKeyDJSWZFNONSIMST-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.96
Rot. Bonds4

About 1-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperazine

1-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperazine (PubChem CID 22554321) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperazine
PubChem CID22554321
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name1-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperazine
SMILESCOc1ccc(N2CCN(Cc3csc4c3CCCC4)CC2)cc1
InChIInChI=1S/C20H26N2OS/c1-23-18-8-6-17(7-9-18)22-12-10-21(11-13-22)14-16-15-24-20-5-3-2-4-19(16)20/h6-9,15H,2-5,10-14H2,1H3
InChIKeyDJSWZFNONSIMST-UHFFFAOYSA-N
XLogP3.96
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.96
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

[4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 4601639
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
1-(4-methoxyphenyl)-4-(2-piperidin-1-ylethyl)piperazine
CID 1439447
1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1376801
2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride
CID 139735158
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 8587506
1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 55830213
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846
1-(4-methoxyphenyl)-4-[(5-methylfuran-2-yl)methyl]piperazine
CID 3717638
1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55829957
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline
CID 18131319
4-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 17418980

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperazine (CID 22554321) is 1-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperazine is COc1ccc(N2CCN(Cc3csc4c3CCCC4)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperazine?
The InChIKey is DJSWZFNONSIMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-23-18-8-6-17(7-9-18)22-12-10-21(11-13-22)14-16-15-24-20-5-3-2-4-19(16)20/h6-9,15H,2-5,10-14H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperazine?
1-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperazine has a molecular weight of 342.51 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperazine is sourced from PubChem (CID 22554321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).