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

C43H43BrN12O6S2 — CID 157055288

IUPAC4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[[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.Cc1cnc(C2CCN(C)CC2)s1.N#Cc1cc(COc2cc(Br)cnc2[N+](=O)[O-])ccn1
InChIInChI=1S/C21H20N6O3S.C12H7BrN4O3.C10H16N2S/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;13-9-4-11(12(16-6-9)17(18)19)20-7-8-1-2-15-10(3-8)5-14;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9/h2,5,8-9,11-12,15H,3-4,6-7,13H2,1H3;1-4,6H,7H2;7,9H,3-6H2,1-2H3
InChIKeyAARJGWAGOWIHPV-UHFFFAOYSA-N
MW967.93 g/mol
LogP8.63
Rot. Bonds11

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

4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile (PubChem CID 157055288) has the molecular formula C43H43BrN12O6S2 and a molecular weight of 967.93 g/mol. Its IUPAC name is 4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;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-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile
PubChem CID157055288
Molecular FormulaC43H43BrN12O6S2
Molecular Weight967.93 g/mol
Exact Mass966.21
IUPAC Name4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[[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.Cc1cnc(C2CCN(C)CC2)s1.N#Cc1cc(COc2cc(Br)cnc2[N+](=O)[O-])ccn1
InChIInChI=1S/C21H20N6O3S.C12H7BrN4O3.C10H16N2S/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;13-9-4-11(12(16-6-9)17(18)19)20-7-8-1-2-15-10(3-8)5-14;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9/h2,5,8-9,11-12,15H,3-4,6-7,13H2,1H3;1-4,6H,7H2;7,9H,3-6H2,1-2H3
InChIKeyAARJGWAGOWIHPV-UHFFFAOYSA-N
XLogP8.63
TPSA236.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.93
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;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-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile (CID 157055288) is 4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;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-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;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-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;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.Cc1cnc(C2CCN(C)CC2)s1.N#Cc1cc(COc2cc(Br)cnc2[N+](=O)[O-])ccn1.
What is the InChIKey of 4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile?
The InChIKey is AARJGWAGOWIHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S.C12H7BrN4O3.C10H16N2S/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;13-9-4-11(12(16-6-9)17(18)19)20-7-8-1-2-15-10(3-8)5-14;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9/h2,5,8-9,11-12,15H,3-4,6-7,13H2,1H3;1-4,6H,7H2;7,9H,3-6H2,1-2H3.
What are the key properties of 4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile?
4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;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 967.93 g/mol, XLogP of 8.63, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;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 157055288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).