4-[1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propyl]morpholine

C27H32N2OS — CID 118714014

IUPAC4-[1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propyl]morpholine
SMILESC1=C(Cc2ccccc2)CCN(CCC(c2csc3ccccc23)N2CCOCC2)C1
InChIInChI=1S/C27H32N2OS/c1-2-6-22(7-3-1)20-23-10-13-28(14-11-23)15-12-26(29-16-18-30-19-17-29)25-21-31-27-9-5-4-8-24(25)27/h1-10,21,26H,11-20H2
InChIKeyTWOMIKAXPRBJNB-UHFFFAOYSA-N
MW432.63 g/mol
LogP5.54
Rot. Bonds7

About 4-[1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propyl]morpholine

4-[1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propyl]morpholine (PubChem CID 118714014) has the molecular formula C27H32N2OS and a molecular weight of 432.63 g/mol. Its IUPAC name is 4-[1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propyl]morpholine.

Molecular Properties

Compound Name4-[1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propyl]morpholine
PubChem CID118714014
Molecular FormulaC27H32N2OS
Molecular Weight432.63 g/mol
Exact Mass432.22
IUPAC Name4-[1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propyl]morpholine
SMILESC1=C(Cc2ccccc2)CCN(CCC(c2csc3ccccc23)N2CCOCC2)C1
InChIInChI=1S/C27H32N2OS/c1-2-6-22(7-3-1)20-23-10-13-28(14-11-23)15-12-26(29-16-18-30-19-17-29)25-21-31-27-9-5-4-8-24(25)27/h1-10,21,26H,11-20H2
InChIKeyTWOMIKAXPRBJNB-UHFFFAOYSA-N
XLogP5.54
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propyl]morpholine?
The IUPAC name of 4-[1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propyl]morpholine (CID 118714014) is 4-[1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propyl]morpholine.
What is the SMILES notation for 4-[1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propyl]morpholine?
The canonical SMILES for 4-[1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propyl]morpholine is C1=C(Cc2ccccc2)CCN(CCC(c2csc3ccccc23)N2CCOCC2)C1.
What is the InChIKey of 4-[1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propyl]morpholine?
The InChIKey is TWOMIKAXPRBJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2OS/c1-2-6-22(7-3-1)20-23-10-13-28(14-11-23)15-12-26(29-16-18-30-19-17-29)25-21-31-27-9-5-4-8-24(25)27/h1-10,21,26H,11-20H2.
What are the key properties of 4-[1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propyl]morpholine?
4-[1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propyl]morpholine has a molecular weight of 432.63 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propyl]morpholine is sourced from PubChem (CID 118714014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).