1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]propan-1-ol

C27H35N3O2S — CID 67083442

IUPAC1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]propan-1-ol
SMILESCC(CN1CCN(Cc2ccc(N3CCOCC3)cc2)CC1)C(O)c1csc2ccccc12
InChIInChI=1S/C27H35N3O2S/c1-21(27(31)25-20-33-26-5-3-2-4-24(25)26)18-28-10-12-29(13-11-28)19-22-6-8-23(9-7-22)30-14-16-32-17-15-30/h2-9,20-21,27,31H,10-19H2,1H3
InChIKeyXNFOPCOMKDTKEG-UHFFFAOYSA-N
MW465.66 g/mol
LogP4.23
Rot. Bonds7

About 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]propan-1-ol

1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]propan-1-ol (PubChem CID 67083442) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]propan-1-ol
PubChem CID67083442
Molecular FormulaC27H35N3O2S
Molecular Weight465.66 g/mol
Exact Mass465.24
IUPAC Name1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]propan-1-ol
SMILESCC(CN1CCN(Cc2ccc(N3CCOCC3)cc2)CC1)C(O)c1csc2ccccc12
InChIInChI=1S/C27H35N3O2S/c1-21(27(31)25-20-33-26-5-3-2-4-24(25)26)18-28-10-12-29(13-11-28)19-22-6-8-23(9-7-22)30-14-16-32-17-15-30/h2-9,20-21,27,31H,10-19H2,1H3
InChIKeyXNFOPCOMKDTKEG-UHFFFAOYSA-N
XLogP4.23
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]propan-1-ol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]propan-1-ol (CID 67083442) is 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]propan-1-ol is CC(CN1CCN(Cc2ccc(N3CCOCC3)cc2)CC1)C(O)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]propan-1-ol?
The InChIKey is XNFOPCOMKDTKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2S/c1-21(27(31)25-20-33-26-5-3-2-4-24(25)26)18-28-10-12-29(13-11-28)19-22-6-8-23(9-7-22)30-14-16-32-17-15-30/h2-9,20-21,27,31H,10-19H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]propan-1-ol?
1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]propan-1-ol has a molecular weight of 465.66 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 67083442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).