(5S)-5-[[pyridin-4-ylmethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]pyrrolidin-2-one

C18H19N5O2S — CID 42101210

IUPAC(5S)-5-[[pyridin-4-ylmethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](CN(Cc2ccncc2)Cc2nc(-c3cccs3)no2)N1
InChIInChI=1S/C18H19N5O2S/c24-16-4-3-14(20-16)11-23(10-13-5-7-19-8-6-13)12-17-21-18(22-25-17)15-2-1-9-26-15/h1-2,5-9,14H,3-4,10-12H2,(H,20,24)/t14-/m0/s1
InChIKeyGPFCCPVKQVCWJZ-AWEZNQCLSA-N
MW369.45 g/mol
LogP2.47
Rot. Bonds7

About (5S)-5-[[pyridin-4-ylmethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]pyrrolidin-2-one

(5S)-5-[[pyridin-4-ylmethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]pyrrolidin-2-one (PubChem CID 42101210) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is (5S)-5-[[pyridin-4-ylmethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[pyridin-4-ylmethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]pyrrolidin-2-one
PubChem CID42101210
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name(5S)-5-[[pyridin-4-ylmethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](CN(Cc2ccncc2)Cc2nc(-c3cccs3)no2)N1
InChIInChI=1S/C18H19N5O2S/c24-16-4-3-14(20-16)11-23(10-13-5-7-19-8-6-13)12-17-21-18(22-25-17)15-2-1-9-26-15/h1-2,5-9,14H,3-4,10-12H2,(H,20,24)/t14-/m0/s1
InChIKeyGPFCCPVKQVCWJZ-AWEZNQCLSA-N
XLogP2.47
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[pyridin-4-ylmethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[pyridin-4-ylmethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]pyrrolidin-2-one (CID 42101210) is (5S)-5-[[pyridin-4-ylmethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[pyridin-4-ylmethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[pyridin-4-ylmethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]pyrrolidin-2-one is O=C1CC[C@@H](CN(Cc2ccncc2)Cc2nc(-c3cccs3)no2)N1.
What is the InChIKey of (5S)-5-[[pyridin-4-ylmethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]pyrrolidin-2-one?
The InChIKey is GPFCCPVKQVCWJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N5O2S/c24-16-4-3-14(20-16)11-23(10-13-5-7-19-8-6-13)12-17-21-18(22-25-17)15-2-1-9-26-15/h1-2,5-9,14H,3-4,10-12H2,(H,20,24)/t14-/m0/s1.
What are the key properties of (5S)-5-[[pyridin-4-ylmethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]pyrrolidin-2-one?
(5S)-5-[[pyridin-4-ylmethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]pyrrolidin-2-one has a molecular weight of 369.45 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[pyridin-4-ylmethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 42101210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).