4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile;bis(5-bromo-2-nitropyridin-3-ol);bis(4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile);bis(4-(hydroxymethyl)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

C100H90Br4N30O18S3 — CID 157211568

IUPAC4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile;bis(5-bromo-2-nitropyridin-3-ol);bis(4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile);bis(4-(hydroxymethyl)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)c(OCc4ccnc(C#N)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccnc(C#N)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1.N#Cc1cc(CO)ccn1.N#Cc1cc(CO)ccn1.N#Cc1cc(COc2cc(Br)cnc2[N+](=O)[O-])ccn1.N#Cc1cc(COc2cc(Br)cnc2[N+](=O)[O-])ccn1.O=[N+]([O-])c1ncc(Br)cc1O.O=[N+]([O-])c1ncc(Br)cc1O
InChIInChI=1S/C21H20N6O3S.C21H22N6OS.2C12H7BrN4O3.C10H16N2S.2C7H6N2O.2C5H3BrN2O3/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;1-27-6-3-15(4-7-27)21-26-12-19(29-21)16-9-18(20(23)25-11-16)28-13-14-2-5-24-17(8-14)10-22;2*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;2*8-4-7-3-6(5-10)1-2-9-7;2*6-3-1-4(9)5(7-2-3)8(10)11/h2,5,8-9,11-12,15H,3-4,6-7,13H2,1H3;2,5,8-9,11-12,15H,3-4,6-7,13H2,1H3,(H2,23,25);2*1-4,6H,7H2;7,9H,3-6H2,1-2H3;2*1-3,10H,5H2;2*1-2,9H
InChIKeyARYICDJVVXPDDH-UHFFFAOYSA-N
MW2415.83 g/mol
LogP18.47
Rot. Bonds24

About 4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile;bis(5-bromo-2-nitropyridin-3-ol);bis(4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile);bis(4-(hydroxymethyl)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-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile;bis(5-bromo-2-nitropyridin-3-ol);bis(4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile);bis(4-(hydroxymethyl)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 157211568) has the molecular formula C100H90Br4N30O18S3 and a molecular weight of 2415.83 g/mol. Its IUPAC name is 4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile;bis(5-bromo-2-nitropyridin-3-ol);bis(4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile);bis(4-(hydroxymethyl)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-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile;bis(5-bromo-2-nitropyridin-3-ol);bis(4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile);bis(4-(hydroxymethyl)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 CID157211568
Molecular FormulaC100H90Br4N30O18S3
Molecular Weight2415.83 g/mol
Exact Mass2410.29
IUPAC Name4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile;bis(5-bromo-2-nitropyridin-3-ol);bis(4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile);bis(4-(hydroxymethyl)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)c(OCc4ccnc(C#N)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccnc(C#N)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1.N#Cc1cc(CO)ccn1.N#Cc1cc(CO)ccn1.N#Cc1cc(COc2cc(Br)cnc2[N+](=O)[O-])ccn1.N#Cc1cc(COc2cc(Br)cnc2[N+](=O)[O-])ccn1.O=[N+]([O-])c1ncc(Br)cc1O.O=[N+]([O-])c1ncc(Br)cc1O
InChIInChI=1S/C21H20N6O3S.C21H22N6OS.2C12H7BrN4O3.C10H16N2S.2C7H6N2O.2C5H3BrN2O3/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;1-27-6-3-15(4-7-27)21-26-12-19(29-21)16-9-18(20(23)25-11-16)28-13-14-2-5-24-17(8-14)10-22;2*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;2*8-4-7-3-6(5-10)1-2-9-7;2*6-3-1-4(9)5(7-2-3)8(10)11/h2,5,8-9,11-12,15H,3-4,6-7,13H2,1H3;2,5,8-9,11-12,15H,3-4,6-7,13H2,1H3,(H2,23,25);2*1-4,6H,7H2;7,9H,3-6H2,1-2H3;2*1-3,10H,5H2;2*1-2,9H
InChIKeyARYICDJVVXPDDH-UHFFFAOYSA-N
XLogP18.47
TPSA705.37 Ų
H-Bond Donors5
H-Bond Acceptors46
Rotatable Bonds24
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002415.83
LogP ≤ 518.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile;bis(5-bromo-2-nitropyridin-3-ol);bis(4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile);bis(4-(hydroxymethyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile;bis(5-bromo-2-nitropyridin-3-ol);bis(4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile);bis(4-(hydroxymethyl)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-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile;bis(5-bromo-2-nitropyridin-3-ol);bis(4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile);bis(4-(hydroxymethyl)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 157211568) is 4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile;bis(5-bromo-2-nitropyridin-3-ol);bis(4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile);bis(4-(hydroxymethyl)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-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile;bis(5-bromo-2-nitropyridin-3-ol);bis(4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile);bis(4-(hydroxymethyl)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-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile;bis(5-bromo-2-nitropyridin-3-ol);bis(4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile);bis(4-(hydroxymethyl)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)c(OCc4ccnc(C#N)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccnc(C#N)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1.N#Cc1cc(CO)ccn1.N#Cc1cc(CO)ccn1.N#Cc1cc(COc2cc(Br)cnc2[N+](=O)[O-])ccn1.N#Cc1cc(COc2cc(Br)cnc2[N+](=O)[O-])ccn1.O=[N+]([O-])c1ncc(Br)cc1O.O=[N+]([O-])c1ncc(Br)cc1O.
What is the InChIKey of 4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile;bis(5-bromo-2-nitropyridin-3-ol);bis(4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile);bis(4-(hydroxymethyl)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 ARYICDJVVXPDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S.C21H22N6OS.2C12H7BrN4O3.C10H16N2S.2C7H6N2O.2C5H3BrN2O3/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;1-27-6-3-15(4-7-27)21-26-12-19(29-21)16-9-18(20(23)25-11-16)28-13-14-2-5-24-17(8-14)10-22;2*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;2*8-4-7-3-6(5-10)1-2-9-7;2*6-3-1-4(9)5(7-2-3)8(10)11/h2,5,8-9,11-12,15H,3-4,6-7,13H2,1H3;2,5,8-9,11-12,15H,3-4,6-7,13H2,1H3,(H2,23,25);2*1-4,6H,7H2;7,9H,3-6H2,1-2H3;2*1-3,10H,5H2;2*1-2,9H.
What are the key properties of 4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile;bis(5-bromo-2-nitropyridin-3-ol);bis(4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile);bis(4-(hydroxymethyl)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-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile;bis(5-bromo-2-nitropyridin-3-ol);bis(4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile);bis(4-(hydroxymethyl)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 2415.83 g/mol, XLogP of 18.47, 24 rotatable bonds, 5 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile;bis(5-bromo-2-nitropyridin-3-ol);bis(4-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]pyridine-2-carbonitrile);bis(4-(hydroxymethyl)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 157211568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).