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

C63H75BrN8O10S2 — CID 159172042

IUPAC5-bromo-3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCC(C)(C#Cc1cccc(COc2cc(Br)cnc2[N+](=O)[O-])c1)OC1CCCCO1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4cccc(C#CC(C)(C)OC5CCCCO5)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1
InChIInChI=1S/C31H36N4O5S.C22H23BrN2O5.C10H16N2S/c1-31(2,40-28-9-4-5-16-38-28)13-10-22-7-6-8-23(17-22)21-39-26-18-25(19-32-29(26)35(36)37)27-20-33-30(41-27)24-11-14-34(3)15-12-24;1-22(2,30-20-8-3-4-11-28-20)10-9-16-6-5-7-17(12-16)15-29-19-13-18(23)14-24-21(19)25(26)27;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9/h6-8,17-20,24,28H,4-5,9,11-12,14-16,21H2,1-3H3;5-7,12-14,20H,3-4,8,11,15H2,1-2H3;7,9H,3-6H2,1-2H3
InChIKeyKLUSWANZVWQUCG-UHFFFAOYSA-N
MW1248.38 g/mol
LogP13.44
Rot. Bonds15

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

5-bromo-3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (PubChem CID 159172042) has the molecular formula C63H75BrN8O10S2 and a molecular weight of 1248.38 g/mol. Its IUPAC name is 5-bromo-3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
PubChem CID159172042
Molecular FormulaC63H75BrN8O10S2
Molecular Weight1248.38 g/mol
Exact Mass1246.42
IUPAC Name5-bromo-3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCC(C)(C#Cc1cccc(COc2cc(Br)cnc2[N+](=O)[O-])c1)OC1CCCCO1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4cccc(C#CC(C)(C)OC5CCCCO5)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1
InChIInChI=1S/C31H36N4O5S.C22H23BrN2O5.C10H16N2S/c1-31(2,40-28-9-4-5-16-38-28)13-10-22-7-6-8-23(17-22)21-39-26-18-25(19-32-29(26)35(36)37)27-20-33-30(41-27)24-11-14-34(3)15-12-24;1-22(2,30-20-8-3-4-11-28-20)10-9-16-6-5-7-17(12-16)15-29-19-13-18(23)14-24-21(19)25(26)27;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9/h6-8,17-20,24,28H,4-5,9,11-12,14-16,21H2,1-3H3;5-7,12-14,20H,3-4,8,11,15H2,1-2H3;7,9H,3-6H2,1-2H3
InChIKeyKLUSWANZVWQUCG-UHFFFAOYSA-N
XLogP13.44
TPSA199.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.38
LogP ≤ 513.44
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-3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The IUPAC name of 5-bromo-3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (CID 159172042) is 5-bromo-3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.
What is the SMILES notation for 5-bromo-3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The canonical SMILES for 5-bromo-3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is CC(C)(C#Cc1cccc(COc2cc(Br)cnc2[N+](=O)[O-])c1)OC1CCCCO1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4cccc(C#CC(C)(C)OC5CCCCO5)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1.
What is the InChIKey of 5-bromo-3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The InChIKey is KLUSWANZVWQUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S.C22H23BrN2O5.C10H16N2S/c1-31(2,40-28-9-4-5-16-38-28)13-10-22-7-6-8-23(17-22)21-39-26-18-25(19-32-29(26)35(36)37)27-20-33-30(41-27)24-11-14-34(3)15-12-24;1-22(2,30-20-8-3-4-11-28-20)10-9-16-6-5-7-17(12-16)15-29-19-13-18(23)14-24-21(19)25(26)27;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9/h6-8,17-20,24,28H,4-5,9,11-12,14-16,21H2,1-3H3;5-7,12-14,20H,3-4,8,11,15H2,1-2H3;7,9H,3-6H2,1-2H3.
What are the key properties of 5-bromo-3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
5-bromo-3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole has a molecular weight of 1248.38 g/mol, XLogP of 13.44, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 159172042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).