1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-3-(4-fluorophenyl)-N,N-dimethylpentan-3-amine

C24H28FNOS — CID 67481232

IUPAC1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-3-(4-fluorophenyl)-N,N-dimethylpentan-3-amine
SMILESCCC(CCC1OCCc2c1sc1ccccc21)(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C24H28FNOS/c1-4-24(26(2)3,17-9-11-18(25)12-10-17)15-13-21-23-20(14-16-27-21)19-7-5-6-8-22(19)28-23/h5-12,21H,4,13-16H2,1-3H3
InChIKeyWMJJUWWKPNOPIT-UHFFFAOYSA-N
MW397.56 g/mol
LogP6.30
Rot. Bonds6

About 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-3-(4-fluorophenyl)-N,N-dimethylpentan-3-amine

1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-3-(4-fluorophenyl)-N,N-dimethylpentan-3-amine (PubChem CID 67481232) has the molecular formula C24H28FNOS and a molecular weight of 397.56 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-3-(4-fluorophenyl)-N,N-dimethylpentan-3-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-3-(4-fluorophenyl)-N,N-dimethylpentan-3-amine
PubChem CID67481232
Molecular FormulaC24H28FNOS
Molecular Weight397.56 g/mol
Exact Mass397.19
IUPAC Name1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-3-(4-fluorophenyl)-N,N-dimethylpentan-3-amine
SMILESCCC(CCC1OCCc2c1sc1ccccc21)(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C24H28FNOS/c1-4-24(26(2)3,17-9-11-18(25)12-10-17)15-13-21-23-20(14-16-27-21)19-7-5-6-8-22(19)28-23/h5-12,21H,4,13-16H2,1-3H3
InChIKeyWMJJUWWKPNOPIT-UHFFFAOYSA-N
XLogP6.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-3-(4-fluorophenyl)-N,N-dimethylpentan-3-amine?
The IUPAC name of 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-3-(4-fluorophenyl)-N,N-dimethylpentan-3-amine (CID 67481232) is 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-3-(4-fluorophenyl)-N,N-dimethylpentan-3-amine.
What is the SMILES notation for 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-3-(4-fluorophenyl)-N,N-dimethylpentan-3-amine?
The canonical SMILES for 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-3-(4-fluorophenyl)-N,N-dimethylpentan-3-amine is CCC(CCC1OCCc2c1sc1ccccc21)(c1ccc(F)cc1)N(C)C.
What is the InChIKey of 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-3-(4-fluorophenyl)-N,N-dimethylpentan-3-amine?
The InChIKey is WMJJUWWKPNOPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNOS/c1-4-24(26(2)3,17-9-11-18(25)12-10-17)15-13-21-23-20(14-16-27-21)19-7-5-6-8-22(19)28-23/h5-12,21H,4,13-16H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-3-(4-fluorophenyl)-N,N-dimethylpentan-3-amine?
1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-3-(4-fluorophenyl)-N,N-dimethylpentan-3-amine has a molecular weight of 397.56 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-3-(4-fluorophenyl)-N,N-dimethylpentan-3-amine is sourced from PubChem (CID 67481232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).