(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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Related Compounds

(4R)-4-[(1R)-1-[[5-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(5-piperazin-1-yl-2-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 159681481
(4R)-4-[(1R)-1-[3-chloro-6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 158958010
(4R)-4-[(1R)-1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-methyl-6-(5-piperazin-1-yl-2-pyridinyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 158572334
ethane;4-[1-(5-oxopyrrolidin-3-yl)ethoxy]-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 144786649
4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 118396509
4-[(1R)-1-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 122512500
5-[6-amino-5-fluoro-2-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 175582421
4-[(1R)-1-[7-(1,5-dimethylpyrazol-4-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 149099758
(4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 158908071
(4R)-4-[(1R)-1-[6-(3-amino-1-methylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 118401368
(4S)-4-[(1R)-1-(7-quinolin-6-ylquinolin-5-yl)oxyethyl]pyrrolidin-2-one
CID 71496251
(4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one
CID 159312166

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).