(4R)-4-[(1R)-1-[3-amino-5-(5-piperazin-1-yl-2-pyridinyl)-2-sulfanylphenoxy]ethyl]pyrrolidin-2-one

C21H27N5O2S — CID 136954738

IUPAC(4R)-4-[(1R)-1-[3-amino-5-(5-piperazin-1-yl-2-pyridinyl)-2-sulfanylphenoxy]ethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2ccc(N3CCNCC3)cn2)cc(N)c1S)[C@H]1CNC(=O)C1
InChIInChI=1S/C21H27N5O2S/c1-13(15-10-20(27)25-11-15)28-19-9-14(8-17(22)21(19)29)18-3-2-16(12-24-18)26-6-4-23-5-7-26/h2-3,8-9,12-13,15,23,29H,4-7,10-11,22H2,1H3,(H,25,27)/t13-,15-/m1/s1
InChIKeyVNPIGIYNTFGVPP-UKRRQHHQSA-N
MW413.55 g/mol
LogP1.93
Rot. Bonds5

About (4R)-4-[(1R)-1-[3-amino-5-(5-piperazin-1-yl-2-pyridinyl)-2-sulfanylphenoxy]ethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[3-amino-5-(5-piperazin-1-yl-2-pyridinyl)-2-sulfanylphenoxy]ethyl]pyrrolidin-2-one (PubChem CID 136954738) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[3-amino-5-(5-piperazin-1-yl-2-pyridinyl)-2-sulfanylphenoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[3-amino-5-(5-piperazin-1-yl-2-pyridinyl)-2-sulfanylphenoxy]ethyl]pyrrolidin-2-one
PubChem CID136954738
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name(4R)-4-[(1R)-1-[3-amino-5-(5-piperazin-1-yl-2-pyridinyl)-2-sulfanylphenoxy]ethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2ccc(N3CCNCC3)cn2)cc(N)c1S)[C@H]1CNC(=O)C1
InChIInChI=1S/C21H27N5O2S/c1-13(15-10-20(27)25-11-15)28-19-9-14(8-17(22)21(19)29)18-3-2-16(12-24-18)26-6-4-23-5-7-26/h2-3,8-9,12-13,15,23,29H,4-7,10-11,22H2,1H3,(H,25,27)/t13-,15-/m1/s1
InChIKeyVNPIGIYNTFGVPP-UKRRQHHQSA-N
XLogP1.93
TPSA92.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[3-amino-5-(5-piperazin-1-yl-2-pyridinyl)-2-sulfanylphenoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[3-amino-5-(5-piperazin-1-yl-2-pyridinyl)-2-sulfanylphenoxy]ethyl]pyrrolidin-2-one (CID 136954738) is (4R)-4-[(1R)-1-[3-amino-5-(5-piperazin-1-yl-2-pyridinyl)-2-sulfanylphenoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[3-amino-5-(5-piperazin-1-yl-2-pyridinyl)-2-sulfanylphenoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[3-amino-5-(5-piperazin-1-yl-2-pyridinyl)-2-sulfanylphenoxy]ethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2ccc(N3CCNCC3)cn2)cc(N)c1S)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[3-amino-5-(5-piperazin-1-yl-2-pyridinyl)-2-sulfanylphenoxy]ethyl]pyrrolidin-2-one?
The InChIKey is VNPIGIYNTFGVPP-UKRRQHHQSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-13(15-10-20(27)25-11-15)28-19-9-14(8-17(22)21(19)29)18-3-2-16(12-24-18)26-6-4-23-5-7-26/h2-3,8-9,12-13,15,23,29H,4-7,10-11,22H2,1H3,(H,25,27)/t13-,15-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[3-amino-5-(5-piperazin-1-yl-2-pyridinyl)-2-sulfanylphenoxy]ethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[3-amino-5-(5-piperazin-1-yl-2-pyridinyl)-2-sulfanylphenoxy]ethyl]pyrrolidin-2-one has a molecular weight of 413.55 g/mol, XLogP of 1.93, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[3-amino-5-(5-piperazin-1-yl-2-pyridinyl)-2-sulfanylphenoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 136954738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).