4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile

C21H20N6O3S — CID 157055290

IUPAC4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile
SMILESCN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccnc(C#N)c4)c3)s2)CC1
InChIInChI=1S/C21H20N6O3S/c1-26-6-3-15(4-7-26)21-25-12-19(31-21)16-9-18(20(24-11-16)27(28)29)30-13-14-2-5-23-17(8-14)10-22/h2,5,8-9,11-12,15H,3-4,6-7,13H2,1H3
InChIKeyXMYKNJRFFDGWIF-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.77
Rot. Bonds6

About 4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile

4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile (PubChem CID 157055290) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile
PubChem CID157055290
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile
SMILESCN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccnc(C#N)c4)c3)s2)CC1
InChIInChI=1S/C21H20N6O3S/c1-26-6-3-15(4-7-26)21-25-12-19(31-21)16-9-18(20(24-11-16)27(28)29)30-13-14-2-5-23-17(8-14)10-22/h2,5,8-9,11-12,15H,3-4,6-7,13H2,1H3
InChIKeyXMYKNJRFFDGWIF-UHFFFAOYSA-N
XLogP3.77
TPSA118.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile (CID 157055290) is 4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile is CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccnc(C#N)c4)c3)s2)CC1.
What is the InChIKey of 4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile?
The InChIKey is XMYKNJRFFDGWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-26-6-3-15(4-7-26)21-25-12-19(31-21)16-9-18(20(24-11-16)27(28)29)30-13-14-2-5-23-17(8-14)10-22/h2,5,8-9,11-12,15H,3-4,6-7,13H2,1H3.
What are the key properties of 4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile?
4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile has a molecular weight of 436.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 157055290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).