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

C17H25N7O2S — CID 129195042

IUPAC(3R)-3-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
SMILESCN1CCN(c2cc(N3CCN([C@@H]4CCN(C#N)C4)S3(=O)=O)ccn2)CC1
InChIInChI=1S/C17H25N7O2S/c1-20-6-8-22(9-7-20)17-12-15(2-4-19-17)23-10-11-24(27(23,25)26)16-3-5-21(13-16)14-18/h2,4,12,16H,3,5-11,13H2,1H3/t16-/m1/s1
InChIKeyMEEZBDKNKQQXIU-MRXNPFEDSA-N
MW391.50 g/mol
LogP-0.24
Rot. Bonds3

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

(3R)-3-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile (PubChem CID 129195042) has the molecular formula C17H25N7O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is (3R)-3-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
PubChem CID129195042
Molecular FormulaC17H25N7O2S
Molecular Weight391.50 g/mol
Exact Mass391.18
IUPAC Name(3R)-3-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
SMILESCN1CCN(c2cc(N3CCN([C@@H]4CCN(C#N)C4)S3(=O)=O)ccn2)CC1
InChIInChI=1S/C17H25N7O2S/c1-20-6-8-22(9-7-20)17-12-15(2-4-19-17)23-10-11-24(27(23,25)26)16-3-5-21(13-16)14-18/h2,4,12,16H,3,5-11,13H2,1H3/t16-/m1/s1
InChIKeyMEEZBDKNKQQXIU-MRXNPFEDSA-N
XLogP-0.24
TPSA87.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 5-0.24
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-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile (CID 129195042) is (3R)-3-[5-[2-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile is CN1CCN(c2cc(N3CCN([C@@H]4CCN(C#N)C4)S3(=O)=O)ccn2)CC1.
What is the InChIKey of (3R)-3-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The InChIKey is MEEZBDKNKQQXIU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25N7O2S/c1-20-6-8-22(9-7-20)17-12-15(2-4-19-17)23-10-11-24(27(23,25)26)16-3-5-21(13-16)14-18/h2,4,12,16H,3,5-11,13H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-3-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
(3R)-3-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile has a molecular weight of 391.50 g/mol, XLogP of -0.24, 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-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 129195042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).