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

C16H22N6O3S — CID 129194837

IUPAC(3R)-3-[5-(2-morpholin-4-yl-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](N2CCN(c3ccnc(N4CCOCC4)c3)S2(=O)=O)C1
InChIInChI=1S/C16H22N6O3S/c17-13-19-4-2-15(12-19)22-6-5-21(26(22,23)24)14-1-3-18-16(11-14)20-7-9-25-10-8-20/h1,3,11,15H,2,4-10,12H2/t15-/m1/s1
InChIKeyZBHYDEMHQZPRBM-OAHLLOKOSA-N
MW378.46 g/mol
LogP-0.16
Rot. Bonds3

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

(3R)-3-[5-(2-morpholin-4-yl-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile (PubChem CID 129194837) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is (3R)-3-[5-(2-morpholin-4-yl-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[5-(2-morpholin-4-yl-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
PubChem CID129194837
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Name(3R)-3-[5-(2-morpholin-4-yl-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](N2CCN(c3ccnc(N4CCOCC4)c3)S2(=O)=O)C1
InChIInChI=1S/C16H22N6O3S/c17-13-19-4-2-15(12-19)22-6-5-21(26(22,23)24)14-1-3-18-16(11-14)20-7-9-25-10-8-20/h1,3,11,15H,2,4-10,12H2/t15-/m1/s1
InChIKeyZBHYDEMHQZPRBM-OAHLLOKOSA-N
XLogP-0.16
TPSA93.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
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-morpholin-4-yl-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-[5-(2-morpholin-4-yl-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile (CID 129194837) is (3R)-3-[5-(2-morpholin-4-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-morpholin-4-yl-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-[5-(2-morpholin-4-yl-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile is N#CN1CC[C@@H](N2CCN(c3ccnc(N4CCOCC4)c3)S2(=O)=O)C1.
What is the InChIKey of (3R)-3-[5-(2-morpholin-4-yl-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The InChIKey is ZBHYDEMHQZPRBM-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22N6O3S/c17-13-19-4-2-15(12-19)22-6-5-21(26(22,23)24)14-1-3-18-16(11-14)20-7-9-25-10-8-20/h1,3,11,15H,2,4-10,12H2/t15-/m1/s1.
What are the key properties of (3R)-3-[5-(2-morpholin-4-yl-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
(3R)-3-[5-(2-morpholin-4-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, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(2-morpholin-4-yl-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 129194837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).