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

C61H73BrN10O10S2 — CID 158482149

IUPAC5-bromo-3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCC(C)(C#Cc1cc(COc2cc(Br)cnc2[N+](=O)[O-])ccn1)OC1CCCCO1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccnc(C#CC(C)(C)OC5CCCCO5)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1
InChIInChI=1S/C30H35N5O5S.C21H22BrN3O5.C10H16N2S/c1-30(2,40-27-6-4-5-15-38-27)11-7-24-16-21(8-12-31-24)20-39-25-17-23(18-32-28(25)35(36)37)26-19-33-29(41-26)22-9-13-34(3)14-10-22;1-21(2,30-19-5-3-4-10-28-19)8-6-17-11-15(7-9-23-17)14-29-18-12-16(22)13-24-20(18)25(26)27;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9/h8,12,16-19,22,27H,4-6,9-10,13-15,20H2,1-3H3;7,9,11-13,19H,3-5,10,14H2,1-2H3;7,9H,3-6H2,1-2H3
InChIKeyHHQLXEGRZFLFNR-UHFFFAOYSA-N
MW1250.35 g/mol
LogP12.23
Rot. Bonds15

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

5-bromo-3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (PubChem CID 158482149) has the molecular formula C61H73BrN10O10S2 and a molecular weight of 1250.35 g/mol. Its IUPAC name is 5-bromo-3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
PubChem CID158482149
Molecular FormulaC61H73BrN10O10S2
Molecular Weight1250.35 g/mol
Exact Mass1248.41
IUPAC Name5-bromo-3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCC(C)(C#Cc1cc(COc2cc(Br)cnc2[N+](=O)[O-])ccn1)OC1CCCCO1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccnc(C#CC(C)(C)OC5CCCCO5)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1
InChIInChI=1S/C30H35N5O5S.C21H22BrN3O5.C10H16N2S/c1-30(2,40-27-6-4-5-15-38-27)11-7-24-16-21(8-12-31-24)20-39-25-17-23(18-32-28(25)35(36)37)26-19-33-29(41-26)22-9-13-34(3)14-10-22;1-21(2,30-19-5-3-4-10-28-19)8-6-17-11-15(7-9-23-17)14-29-18-12-16(22)13-24-20(18)25(26)27;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9/h8,12,16-19,22,27H,4-6,9-10,13-15,20H2,1-3H3;7,9,11-13,19H,3-5,10,14H2,1-2H3;7,9H,3-6H2,1-2H3
InChIKeyHHQLXEGRZFLFNR-UHFFFAOYSA-N
XLogP12.23
TPSA225.48 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001250.35
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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'}

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The IUPAC name of 5-bromo-3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (CID 158482149) is 5-bromo-3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.
What is the SMILES notation for 5-bromo-3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The canonical SMILES for 5-bromo-3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is CC(C)(C#Cc1cc(COc2cc(Br)cnc2[N+](=O)[O-])ccn1)OC1CCCCO1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccnc(C#CC(C)(C)OC5CCCCO5)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1.
What is the InChIKey of 5-bromo-3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The InChIKey is HHQLXEGRZFLFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5S.C21H22BrN3O5.C10H16N2S/c1-30(2,40-27-6-4-5-15-38-27)11-7-24-16-21(8-12-31-24)20-39-25-17-23(18-32-28(25)35(36)37)26-19-33-29(41-26)22-9-13-34(3)14-10-22;1-21(2,30-19-5-3-4-10-28-19)8-6-17-11-15(7-9-23-17)14-29-18-12-16(22)13-24-20(18)25(26)27;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9/h8,12,16-19,22,27H,4-6,9-10,13-15,20H2,1-3H3;7,9,11-13,19H,3-5,10,14H2,1-2H3;7,9H,3-6H2,1-2H3.
What are the key properties of 5-bromo-3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
5-bromo-3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole has a molecular weight of 1250.35 g/mol, XLogP of 12.23, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-2-nitropyridine;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;5-[5-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 158482149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).