1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]

C21H27NS — CID 90667188

IUPAC1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
SMILESc1ccc(CCCN2CCC3(CCCc4sccc43)CC2)cc1
InChIInChI=1S/C21H27NS/c1-2-6-18(7-3-1)8-5-14-22-15-12-21(13-16-22)11-4-9-20-19(21)10-17-23-20/h1-3,6-7,10,17H,4-5,8-9,11-16H2
InChIKeyGGGJNRSDLKMSBI-UHFFFAOYSA-N
MW325.52 g/mol
LogP5.05
Rot. Bonds4

About 1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]

1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] (PubChem CID 90667188) has the molecular formula C21H27NS and a molecular weight of 325.52 g/mol. Its IUPAC name is 1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine].

Molecular Properties

Compound Name1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
PubChem CID90667188
Molecular FormulaC21H27NS
Molecular Weight325.52 g/mol
Exact Mass325.19
IUPAC Name1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
SMILESc1ccc(CCCN2CCC3(CCCc4sccc43)CC2)cc1
InChIInChI=1S/C21H27NS/c1-2-6-18(7-3-1)8-5-14-22-15-12-21(13-16-22)11-4-9-20-19(21)10-17-23-20/h1-3,6-7,10,17H,4-5,8-9,11-16H2
InChIKeyGGGJNRSDLKMSBI-UHFFFAOYSA-N
XLogP5.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]?
The IUPAC name of 1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] (CID 90667188) is 1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine].
What is the SMILES notation for 1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]?
The canonical SMILES for 1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] is c1ccc(CCCN2CCC3(CCCc4sccc43)CC2)cc1.
What is the InChIKey of 1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]?
The InChIKey is GGGJNRSDLKMSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NS/c1-2-6-18(7-3-1)8-5-14-22-15-12-21(13-16-22)11-4-9-20-19(21)10-17-23-20/h1-3,6-7,10,17H,4-5,8-9,11-16H2.
What are the key properties of 1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]?
1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] has a molecular weight of 325.52 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] is sourced from PubChem (CID 90667188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).