5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole

C65H75BrN8O10S2 — CID 159708269

IUPAC5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole
SMILESCN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4cccc(C#CC5(OC6CCCCO6)CCC5)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1.O=[N+]([O-])c1ncc(Br)cc1OCc1cccc(C#CC2(OC3CCCCO3)CCC2)c1
InChIInChI=1S/C32H36N4O5S.C23H23BrN2O5.C10H16N2S/c1-35-15-10-25(11-16-35)31-34-21-28(42-31)26-19-27(30(33-20-26)36(37)38)40-22-24-7-4-6-23(18-24)9-14-32(12-5-13-32)41-29-8-2-3-17-39-29;24-19-14-20(22(25-15-19)26(27)28)30-16-18-6-3-5-17(13-18)8-11-23(9-4-10-23)31-21-7-1-2-12-29-21;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9/h4,6-7,18-21,25,29H,2-3,5,8,10-13,15-17,22H2,1H3;3,5-6,13-15,21H,1-2,4,7,9-10,12,16H2;7,9H,3-6H2,1-2H3
InChIKeyMYMQYAFTPUPXNJ-UHFFFAOYSA-N
MW1272.40 g/mol
LogP13.73
Rot. Bonds15

About 5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole

5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole (PubChem CID 159708269) has the molecular formula C65H75BrN8O10S2 and a molecular weight of 1272.40 g/mol. Its IUPAC name is 5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole
PubChem CID159708269
Molecular FormulaC65H75BrN8O10S2
Molecular Weight1272.40 g/mol
Exact Mass1270.42
IUPAC Name5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole
SMILESCN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4cccc(C#CC5(OC6CCCCO6)CCC5)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1.O=[N+]([O-])c1ncc(Br)cc1OCc1cccc(C#CC2(OC3CCCCO3)CCC2)c1
InChIInChI=1S/C32H36N4O5S.C23H23BrN2O5.C10H16N2S/c1-35-15-10-25(11-16-35)31-34-21-28(42-31)26-19-27(30(33-20-26)36(37)38)40-22-24-7-4-6-23(18-24)9-14-32(12-5-13-32)41-29-8-2-3-17-39-29;24-19-14-20(22(25-15-19)26(27)28)30-16-18-6-3-5-17(13-18)8-11-23(9-4-10-23)31-21-7-1-2-12-29-21;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9/h4,6-7,18-21,25,29H,2-3,5,8,10-13,15-17,22H2,1H3;3,5-6,13-15,21H,1-2,4,7,9-10,12,16H2;7,9H,3-6H2,1-2H3
InChIKeyMYMQYAFTPUPXNJ-UHFFFAOYSA-N
XLogP13.73
TPSA199.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.40
LogP ≤ 513.73
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole?
The IUPAC name of 5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole (CID 159708269) is 5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole.
What is the SMILES notation for 5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole?
The canonical SMILES for 5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole is CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4cccc(C#CC5(OC6CCCCO6)CCC5)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1.O=[N+]([O-])c1ncc(Br)cc1OCc1cccc(C#CC2(OC3CCCCO3)CCC2)c1.
What is the InChIKey of 5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole?
The InChIKey is MYMQYAFTPUPXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5S.C23H23BrN2O5.C10H16N2S/c1-35-15-10-25(11-16-35)31-34-21-28(42-31)26-19-27(30(33-20-26)36(37)38)40-22-24-7-4-6-23(18-24)9-14-32(12-5-13-32)41-29-8-2-3-17-39-29;24-19-14-20(22(25-15-19)26(27)28)30-16-18-6-3-5-17(13-18)8-11-23(9-4-10-23)31-21-7-1-2-12-29-21;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9/h4,6-7,18-21,25,29H,2-3,5,8,10-13,15-17,22H2,1H3;3,5-6,13-15,21H,1-2,4,7,9-10,12,16H2;7,9H,3-6H2,1-2H3.
What are the key properties of 5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole?
5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole has a molecular weight of 1272.40 g/mol, XLogP of 13.73, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 159708269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).