2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine

C22H28FNO2S — CID 146843737

IUPAC2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccsc1CNCC[C@@]1(c2ccc(F)cc2)CCO[C@]2(CCOC2)C1
InChIInChI=1S/C22H28FNO2S/c1-17-6-13-27-20(17)14-24-10-7-21(18-2-4-19(23)5-3-18)8-12-26-22(15-21)9-11-25-16-22/h2-6,13,24H,7-12,14-16H2,1H3/t21-,22-/m1/s1
InChIKeySGQPFCPXEPWHAP-FGZHOGPDSA-N
MW389.54 g/mol
LogP4.58
Rot. Bonds6

About 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine

2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 146843737) has the molecular formula C22H28FNO2S and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine
PubChem CID146843737
Molecular FormulaC22H28FNO2S
Molecular Weight389.54 g/mol
Exact Mass389.18
IUPAC Name2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccsc1CNCC[C@@]1(c2ccc(F)cc2)CCO[C@]2(CCOC2)C1
InChIInChI=1S/C22H28FNO2S/c1-17-6-13-27-20(17)14-24-10-7-21(18-2-4-19(23)5-3-18)8-12-26-22(15-21)9-11-25-16-22/h2-6,13,24H,7-12,14-16H2,1H3/t21-,22-/m1/s1
InChIKeySGQPFCPXEPWHAP-FGZHOGPDSA-N
XLogP4.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine (CID 146843737) is 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine is Cc1ccsc1CNCC[C@@]1(c2ccc(F)cc2)CCO[C@]2(CCOC2)C1.
What is the InChIKey of 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is SGQPFCPXEPWHAP-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H28FNO2S/c1-17-6-13-27-20(17)14-24-10-7-21(18-2-4-19(23)5-3-18)8-12-26-22(15-21)9-11-25-16-22/h2-6,13,24H,7-12,14-16H2,1H3/t21-,22-/m1/s1.
What are the key properties of 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 389.54 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 146843737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).