5-bromo-2-nitro-3-(1-pyridin-4-ylethoxy)pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole

C43H49BrN10O6S2 — CID 157298066

IUPAC5-bromo-2-nitro-3-(1-pyridin-4-ylethoxy)pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole
SMILESCC(Oc1cc(-c2cnc(C3CCN(C)CC3)s2)cnc1[N+](=O)[O-])c1ccncc1.CC(Oc1cc(Br)cnc1[N+](=O)[O-])c1ccncc1.Cc1cnc(C2CCN(C)CC2)s1
InChIInChI=1S/C21H23N5O3S.C12H10BrN3O3.C10H16N2S/c1-14(15-3-7-22-8-4-15)29-18-11-17(12-23-20(18)26(27)28)19-13-24-21(30-19)16-5-9-25(2)10-6-16;1-8(9-2-4-14-5-3-9)19-11-6-10(13)7-15-12(11)16(17)18;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9/h3-4,7-8,11-14,16H,5-6,9-10H2,1-2H3;2-8H,1H3;7,9H,3-6H2,1-2H3
InChIKeyBBOOWSDTAGZYPW-UHFFFAOYSA-N
MW945.97 g/mol
LogP10.01
Rot. Bonds11

About 5-bromo-2-nitro-3-(1-pyridin-4-ylethoxy)pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole

5-bromo-2-nitro-3-(1-pyridin-4-ylethoxy)pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole (PubChem CID 157298066) has the molecular formula C43H49BrN10O6S2 and a molecular weight of 945.97 g/mol. Its IUPAC name is 5-bromo-2-nitro-3-(1-pyridin-4-ylethoxy)pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-2-nitro-3-(1-pyridin-4-ylethoxy)pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole
PubChem CID157298066
Molecular FormulaC43H49BrN10O6S2
Molecular Weight945.97 g/mol
Exact Mass944.25
IUPAC Name5-bromo-2-nitro-3-(1-pyridin-4-ylethoxy)pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole
SMILESCC(Oc1cc(-c2cnc(C3CCN(C)CC3)s2)cnc1[N+](=O)[O-])c1ccncc1.CC(Oc1cc(Br)cnc1[N+](=O)[O-])c1ccncc1.Cc1cnc(C2CCN(C)CC2)s1
InChIInChI=1S/C21H23N5O3S.C12H10BrN3O3.C10H16N2S/c1-14(15-3-7-22-8-4-15)29-18-11-17(12-23-20(18)26(27)28)19-13-24-21(30-19)16-5-9-25(2)10-6-16;1-8(9-2-4-14-5-3-9)19-11-6-10(13)7-15-12(11)16(17)18;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9/h3-4,7-8,11-14,16H,5-6,9-10H2,1-2H3;2-8H,1H3;7,9H,3-6H2,1-2H3
InChIKeyBBOOWSDTAGZYPW-UHFFFAOYSA-N
XLogP10.01
TPSA188.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.97
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 5-bromo-2-nitro-3-(1-pyridin-4-ylethoxy)pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole?
The IUPAC name of 5-bromo-2-nitro-3-(1-pyridin-4-ylethoxy)pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole (CID 157298066) is 5-bromo-2-nitro-3-(1-pyridin-4-ylethoxy)pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole.
What is the SMILES notation for 5-bromo-2-nitro-3-(1-pyridin-4-ylethoxy)pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole?
The canonical SMILES for 5-bromo-2-nitro-3-(1-pyridin-4-ylethoxy)pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole is CC(Oc1cc(-c2cnc(C3CCN(C)CC3)s2)cnc1[N+](=O)[O-])c1ccncc1.CC(Oc1cc(Br)cnc1[N+](=O)[O-])c1ccncc1.Cc1cnc(C2CCN(C)CC2)s1.
What is the InChIKey of 5-bromo-2-nitro-3-(1-pyridin-4-ylethoxy)pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole?
The InChIKey is BBOOWSDTAGZYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S.C12H10BrN3O3.C10H16N2S/c1-14(15-3-7-22-8-4-15)29-18-11-17(12-23-20(18)26(27)28)19-13-24-21(30-19)16-5-9-25(2)10-6-16;1-8(9-2-4-14-5-3-9)19-11-6-10(13)7-15-12(11)16(17)18;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9/h3-4,7-8,11-14,16H,5-6,9-10H2,1-2H3;2-8H,1H3;7,9H,3-6H2,1-2H3.
What are the key properties of 5-bromo-2-nitro-3-(1-pyridin-4-ylethoxy)pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole?
5-bromo-2-nitro-3-(1-pyridin-4-ylethoxy)pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole has a molecular weight of 945.97 g/mol, XLogP of 10.01, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-3-(1-pyridin-4-ylethoxy)pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 157298066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).