(3S,4R)-3-[(3,4-dichlorophenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine

C21H27Cl2NOS — CID 160548482

IUPAC(3S,4R)-3-[(3,4-dichlorophenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine
SMILESCCCCCN1CC[C@@H](c2ccsc2)[C@H](COc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H27Cl2NOS/c1-2-3-4-9-24-10-7-19(16-8-11-26-15-16)17(13-24)14-25-18-5-6-20(22)21(23)12-18/h5-6,8,11-12,15,17,19H,2-4,7,9-10,13-14H2,1H3/t17-,19-/m0/s1
InChIKeyQXSZOWVMMGSXSM-HKUYNNGSSA-N
MW412.43 g/mol
LogP6.73
Rot. Bonds8

About (3S,4R)-3-[(3,4-dichlorophenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine

(3S,4R)-3-[(3,4-dichlorophenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine (PubChem CID 160548482) has the molecular formula C21H27Cl2NOS and a molecular weight of 412.43 g/mol. Its IUPAC name is (3S,4R)-3-[(3,4-dichlorophenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine.

Molecular Properties

Compound Name(3S,4R)-3-[(3,4-dichlorophenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine
PubChem CID160548482
Molecular FormulaC21H27Cl2NOS
Molecular Weight412.43 g/mol
Exact Mass411.12
IUPAC Name(3S,4R)-3-[(3,4-dichlorophenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine
SMILESCCCCCN1CC[C@@H](c2ccsc2)[C@H](COc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H27Cl2NOS/c1-2-3-4-9-24-10-7-19(16-8-11-26-15-16)17(13-24)14-25-18-5-6-20(22)21(23)12-18/h5-6,8,11-12,15,17,19H,2-4,7,9-10,13-14H2,1H3/t17-,19-/m0/s1
InChIKeyQXSZOWVMMGSXSM-HKUYNNGSSA-N
XLogP6.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.43
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(3,4-dichlorophenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine?
The IUPAC name of (3S,4R)-3-[(3,4-dichlorophenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine (CID 160548482) is (3S,4R)-3-[(3,4-dichlorophenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine.
What is the SMILES notation for (3S,4R)-3-[(3,4-dichlorophenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine?
The canonical SMILES for (3S,4R)-3-[(3,4-dichlorophenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine is CCCCCN1CC[C@@H](c2ccsc2)[C@H](COc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3S,4R)-3-[(3,4-dichlorophenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine?
The InChIKey is QXSZOWVMMGSXSM-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H27Cl2NOS/c1-2-3-4-9-24-10-7-19(16-8-11-26-15-16)17(13-24)14-25-18-5-6-20(22)21(23)12-18/h5-6,8,11-12,15,17,19H,2-4,7,9-10,13-14H2,1H3/t17-,19-/m0/s1.
What are the key properties of (3S,4R)-3-[(3,4-dichlorophenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine?
(3S,4R)-3-[(3,4-dichlorophenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine has a molecular weight of 412.43 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(3,4-dichlorophenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine is sourced from PubChem (CID 160548482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).