(3R)-3-[1,1-dioxo-5-(1-pyridin-2-ylpyrrolidin-3-yl)-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile

C16H22N6O2S — CID 129195023

IUPAC(3R)-3-[1,1-dioxo-5-(1-pyridin-2-ylpyrrolidin-3-yl)-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](N2CCN(C3CCN(c4ccccn4)C3)S2(=O)=O)C1
InChIInChI=1S/C16H22N6O2S/c17-13-19-7-4-14(11-19)21-9-10-22(25(21,23)24)15-5-8-20(12-15)16-3-1-2-6-18-16/h1-3,6,14-15H,4-5,7-12H2/t14-,15?/m1/s1
InChIKeyQKAYYOZGJDOYNU-GICMACPYSA-N
MW362.46 g/mol
LogP0.08
Rot. Bonds3

About (3R)-3-[1,1-dioxo-5-(1-pyridin-2-ylpyrrolidin-3-yl)-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile

(3R)-3-[1,1-dioxo-5-(1-pyridin-2-ylpyrrolidin-3-yl)-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile (PubChem CID 129195023) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is (3R)-3-[1,1-dioxo-5-(1-pyridin-2-ylpyrrolidin-3-yl)-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[1,1-dioxo-5-(1-pyridin-2-ylpyrrolidin-3-yl)-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
PubChem CID129195023
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name(3R)-3-[1,1-dioxo-5-(1-pyridin-2-ylpyrrolidin-3-yl)-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](N2CCN(C3CCN(c4ccccn4)C3)S2(=O)=O)C1
InChIInChI=1S/C16H22N6O2S/c17-13-19-7-4-14(11-19)21-9-10-22(25(21,23)24)15-5-8-20(12-15)16-3-1-2-6-18-16/h1-3,6,14-15H,4-5,7-12H2/t14-,15?/m1/s1
InChIKeyQKAYYOZGJDOYNU-GICMACPYSA-N
XLogP0.08
TPSA83.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1,1-dioxo-5-(1-pyridin-2-ylpyrrolidin-3-yl)-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-[1,1-dioxo-5-(1-pyridin-2-ylpyrrolidin-3-yl)-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile (CID 129195023) is (3R)-3-[1,1-dioxo-5-(1-pyridin-2-ylpyrrolidin-3-yl)-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-[1,1-dioxo-5-(1-pyridin-2-ylpyrrolidin-3-yl)-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-[1,1-dioxo-5-(1-pyridin-2-ylpyrrolidin-3-yl)-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile is N#CN1CC[C@@H](N2CCN(C3CCN(c4ccccn4)C3)S2(=O)=O)C1.
What is the InChIKey of (3R)-3-[1,1-dioxo-5-(1-pyridin-2-ylpyrrolidin-3-yl)-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The InChIKey is QKAYYOZGJDOYNU-GICMACPYSA-N. The full InChI is InChI=1S/C16H22N6O2S/c17-13-19-7-4-14(11-19)21-9-10-22(25(21,23)24)15-5-8-20(12-15)16-3-1-2-6-18-16/h1-3,6,14-15H,4-5,7-12H2/t14-,15?/m1/s1.
What are the key properties of (3R)-3-[1,1-dioxo-5-(1-pyridin-2-ylpyrrolidin-3-yl)-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
(3R)-3-[1,1-dioxo-5-(1-pyridin-2-ylpyrrolidin-3-yl)-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile has a molecular weight of 362.46 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1,1-dioxo-5-(1-pyridin-2-ylpyrrolidin-3-yl)-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 129195023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).