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

C18H28N6O4S — CID 129194831

IUPAC(3R)-3-[5-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
SMILESCOCCN(CCOC)c1cc(N2CCN([C@@H]3CCN(C#N)C3)S2(=O)=O)ccn1
InChIInChI=1S/C18H28N6O4S/c1-27-11-9-22(10-12-28-2)18-13-16(3-5-20-18)23-7-8-24(29(23,25)26)17-4-6-21(14-17)15-19/h3,5,13,17H,4,6-12,14H2,1-2H3/t17-/m1/s1
InChIKeyHHWARYHKRMMZCA-QGZVFWFLSA-N
MW424.53 g/mol
LogP0.10
Rot. Bonds9

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

(3R)-3-[5-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile (PubChem CID 129194831) has the molecular formula C18H28N6O4S and a molecular weight of 424.53 g/mol. Its IUPAC name is (3R)-3-[5-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[5-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
PubChem CID129194831
Molecular FormulaC18H28N6O4S
Molecular Weight424.53 g/mol
Exact Mass424.19
IUPAC Name(3R)-3-[5-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
SMILESCOCCN(CCOC)c1cc(N2CCN([C@@H]3CCN(C#N)C3)S2(=O)=O)ccn1
InChIInChI=1S/C18H28N6O4S/c1-27-11-9-22(10-12-28-2)18-13-16(3-5-20-18)23-7-8-24(29(23,25)26)17-4-6-21(14-17)15-19/h3,5,13,17H,4,6-12,14H2,1-2H3/t17-/m1/s1
InChIKeyHHWARYHKRMMZCA-QGZVFWFLSA-N
XLogP0.10
TPSA102.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[bis(2-methoxyethyl)amino]-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-[5-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile (CID 129194831) is (3R)-3-[5-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-[5-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-[5-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile is COCCN(CCOC)c1cc(N2CCN([C@@H]3CCN(C#N)C3)S2(=O)=O)ccn1.
What is the InChIKey of (3R)-3-[5-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The InChIKey is HHWARYHKRMMZCA-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H28N6O4S/c1-27-11-9-22(10-12-28-2)18-13-16(3-5-20-18)23-7-8-24(29(23,25)26)17-4-6-21(14-17)15-19/h3,5,13,17H,4,6-12,14H2,1-2H3/t17-/m1/s1.
What are the key properties of (3R)-3-[5-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
(3R)-3-[5-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile has a molecular weight of 424.53 g/mol, XLogP of 0.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 129194831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).