(5R)-5-[[(3-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one

C17H20FN3OS2 — CID 141078145

IUPAC(5R)-5-[[(3-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CNCc2cccc(F)c2)N1CCSc1nccs1
InChIInChI=1S/C17H20FN3OS2/c18-14-3-1-2-13(10-14)11-19-12-15-4-5-16(22)21(15)7-9-24-17-20-6-8-23-17/h1-3,6,8,10,15,19H,4-5,7,9,11-12H2/t15-/m1/s1
InChIKeyCRCBVCHFSQFPLH-OAHLLOKOSA-N
MW365.50 g/mol
LogP3.16
Rot. Bonds8

About (5R)-5-[[(3-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one

(5R)-5-[[(3-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one (PubChem CID 141078145) has the molecular formula C17H20FN3OS2 and a molecular weight of 365.50 g/mol. Its IUPAC name is (5R)-5-[[(3-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[(3-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
PubChem CID141078145
Molecular FormulaC17H20FN3OS2
Molecular Weight365.50 g/mol
Exact Mass365.10
IUPAC Name(5R)-5-[[(3-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CNCc2cccc(F)c2)N1CCSc1nccs1
InChIInChI=1S/C17H20FN3OS2/c18-14-3-1-2-13(10-14)11-19-12-15-4-5-16(22)21(15)7-9-24-17-20-6-8-23-17/h1-3,6,8,10,15,19H,4-5,7,9,11-12H2/t15-/m1/s1
InChIKeyCRCBVCHFSQFPLH-OAHLLOKOSA-N
XLogP3.16
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[(3-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[[(3-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one (CID 141078145) is (5R)-5-[[(3-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[(3-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[(3-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one is O=C1CC[C@H](CNCc2cccc(F)c2)N1CCSc1nccs1.
What is the InChIKey of (5R)-5-[[(3-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The InChIKey is CRCBVCHFSQFPLH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20FN3OS2/c18-14-3-1-2-13(10-14)11-19-12-15-4-5-16(22)21(15)7-9-24-17-20-6-8-23-17/h1-3,6,8,10,15,19H,4-5,7,9,11-12H2/t15-/m1/s1.
What are the key properties of (5R)-5-[[(3-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
(5R)-5-[[(3-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one has a molecular weight of 365.50 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[(3-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 141078145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).