1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one

C18H19ClN2O2S — CID 121017498

IUPAC1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one
SMILESO=C(CCSc1ccccc1)N1CCC(Oc2ccncc2Cl)C1
InChIInChI=1S/C18H19ClN2O2S/c19-16-12-20-9-6-17(16)23-14-7-10-21(13-14)18(22)8-11-24-15-4-2-1-3-5-15/h1-6,9,12,14H,7-8,10-11,13H2
InChIKeyZKEJUOWPFFVFSZ-UHFFFAOYSA-N
MW362.88 g/mol
LogP3.90
Rot. Bonds6

About 1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one

1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one (PubChem CID 121017498) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is 1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one
PubChem CID121017498
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Name1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one
SMILESO=C(CCSc1ccccc1)N1CCC(Oc2ccncc2Cl)C1
InChIInChI=1S/C18H19ClN2O2S/c19-16-12-20-9-6-17(16)23-14-7-10-21(13-14)18(22)8-11-24-15-4-2-1-3-5-15/h1-6,9,12,14H,7-8,10-11,13H2
InChIKeyZKEJUOWPFFVFSZ-UHFFFAOYSA-N
XLogP3.90
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one?
The IUPAC name of 1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one (CID 121017498) is 1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one is O=C(CCSc1ccccc1)N1CCC(Oc2ccncc2Cl)C1.
What is the InChIKey of 1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one?
The InChIKey is ZKEJUOWPFFVFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c19-16-12-20-9-6-17(16)23-14-7-10-21(13-14)18(22)8-11-24-15-4-2-1-3-5-15/h1-6,9,12,14H,7-8,10-11,13H2.
What are the key properties of 1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one?
1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one has a molecular weight of 362.88 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 121017498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).