(3R)-3-[5-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile

C16H22N6O3S — CID 129194997

IUPAC(3R)-3-[5-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
SMILESCOC1CN(c2cc(N3CCN([C@@H]4CCN(C#N)C4)S3(=O)=O)ccn2)C1
InChIInChI=1S/C16H22N6O3S/c1-25-15-10-20(11-15)16-8-13(2-4-18-16)21-6-7-22(26(21,23)24)14-3-5-19(9-14)12-17/h2,4,8,14-15H,3,5-7,9-11H2,1H3/t14-/m1/s1
InChIKeyYFOFYYGSMSSJRI-CQSZACIVSA-N
MW378.46 g/mol
LogP-0.16
Rot. Bonds4

About (3R)-3-[5-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile

(3R)-3-[5-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile (PubChem CID 129194997) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is (3R)-3-[5-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[5-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
PubChem CID129194997
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Name(3R)-3-[5-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
SMILESCOC1CN(c2cc(N3CCN([C@@H]4CCN(C#N)C4)S3(=O)=O)ccn2)C1
InChIInChI=1S/C16H22N6O3S/c1-25-15-10-20(11-15)16-8-13(2-4-18-16)21-6-7-22(26(21,23)24)14-3-5-19(9-14)12-17/h2,4,8,14-15H,3,5-7,9-11H2,1H3/t14-/m1/s1
InChIKeyYFOFYYGSMSSJRI-CQSZACIVSA-N
XLogP-0.16
TPSA93.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[5-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-[5-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile (CID 129194997) is (3R)-3-[5-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-[5-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-[5-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile is COC1CN(c2cc(N3CCN([C@@H]4CCN(C#N)C4)S3(=O)=O)ccn2)C1.
What is the InChIKey of (3R)-3-[5-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The InChIKey is YFOFYYGSMSSJRI-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N6O3S/c1-25-15-10-20(11-15)16-8-13(2-4-18-16)21-6-7-22(26(21,23)24)14-3-5-19(9-14)12-17/h2,4,8,14-15H,3,5-7,9-11H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-3-[5-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
(3R)-3-[5-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile has a molecular weight of 378.46 g/mol, XLogP of -0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 129194997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).