1-(4-methylphenyl)-4-[3-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propyl]piperazine

C23H32N2S — CID 139823703

IUPAC1-(4-methylphenyl)-4-[3-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propyl]piperazine
SMILESCc1ccc(N2CCN(CCCc3c(C)sc4c3CCCC4)CC2)cc1
InChIInChI=1S/C23H32N2S/c1-18-9-11-20(12-10-18)25-16-14-24(15-17-25)13-5-7-21-19(2)26-23-8-4-3-6-22(21)23/h9-12H,3-8,13-17H2,1-2H3
InChIKeyTVLBQHGNCIDHPL-UHFFFAOYSA-N
MW368.59 g/mol
LogP5.00
Rot. Bonds5

About 1-(4-methylphenyl)-4-[3-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propyl]piperazine

1-(4-methylphenyl)-4-[3-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propyl]piperazine (PubChem CID 139823703) has the molecular formula C23H32N2S and a molecular weight of 368.59 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[3-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propyl]piperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[3-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propyl]piperazine
PubChem CID139823703
Molecular FormulaC23H32N2S
Molecular Weight368.59 g/mol
Exact Mass368.23
IUPAC Name1-(4-methylphenyl)-4-[3-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propyl]piperazine
SMILESCc1ccc(N2CCN(CCCc3c(C)sc4c3CCCC4)CC2)cc1
InChIInChI=1S/C23H32N2S/c1-18-9-11-20(12-10-18)25-16-14-24(15-17-25)13-5-7-21-19(2)26-23-8-4-3-6-22(21)23/h9-12H,3-8,13-17H2,1-2H3
InChIKeyTVLBQHGNCIDHPL-UHFFFAOYSA-N
XLogP5.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[3-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propyl]piperazine?
The IUPAC name of 1-(4-methylphenyl)-4-[3-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propyl]piperazine (CID 139823703) is 1-(4-methylphenyl)-4-[3-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propyl]piperazine.
What is the SMILES notation for 1-(4-methylphenyl)-4-[3-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propyl]piperazine?
The canonical SMILES for 1-(4-methylphenyl)-4-[3-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propyl]piperazine is Cc1ccc(N2CCN(CCCc3c(C)sc4c3CCCC4)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[3-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propyl]piperazine?
The InChIKey is TVLBQHGNCIDHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2S/c1-18-9-11-20(12-10-18)25-16-14-24(15-17-25)13-5-7-21-19(2)26-23-8-4-3-6-22(21)23/h9-12H,3-8,13-17H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-4-[3-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propyl]piperazine?
1-(4-methylphenyl)-4-[3-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propyl]piperazine has a molecular weight of 368.59 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[3-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propyl]piperazine is sourced from PubChem (CID 139823703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).