5-[4-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy-cyclopropylmethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[cyclopropyl-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(4-methylsulfonylphenyl)boronic acid

C54H64BBrN10O10S4 — CID 158890534

IUPAC5-[4-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy-cyclopropylmethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[cyclopropyl-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(4-methylsulfonylphenyl)boronic acid
SMILESCC(C)c1noc(N2CCC(C(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)nc4s3)C3CC3)CC2)n1.CC(C)c1noc(N2CCC(C(Oc3nc4ccc(Br)nc4s3)C3CC3)CC2)n1.CS(=O)(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C27H31N5O4S2.C20H24BrN5O2S.C7H9BO4S/c1-16(2)24-30-26(36-31-24)32-14-12-19(13-15-32)23(18-4-5-18)35-27-29-22-11-10-21(28-25(22)37-27)17-6-8-20(9-7-17)38(3,33)34;1-11(2)17-24-19(28-25-17)26-9-7-13(8-10-26)16(12-3-4-12)27-20-22-14-5-6-15(21)23-18(14)29-20;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h6-11,16,18-19,23H,4-5,12-15H2,1-3H3;5-6,11-13,16H,3-4,7-10H2,1-2H3;2-5,9-10H,1H3
InChIKeyJEEDKWXGOJRBCA-UHFFFAOYSA-N
MW1232.15 g/mol
LogP9.15
Rot. Bonds16

About 5-[4-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy-cyclopropylmethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[cyclopropyl-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(4-methylsulfonylphenyl)boronic acid

5-[4-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy-cyclopropylmethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[cyclopropyl-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(4-methylsulfonylphenyl)boronic acid (PubChem CID 158890534) has the molecular formula C54H64BBrN10O10S4 and a molecular weight of 1232.15 g/mol. Its IUPAC name is 5-[4-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy-cyclopropylmethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[cyclopropyl-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(4-methylsulfonylphenyl)boronic acid.

Molecular Properties

Compound Name5-[4-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy-cyclopropylmethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[cyclopropyl-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(4-methylsulfonylphenyl)boronic acid
PubChem CID158890534
Molecular FormulaC54H64BBrN10O10S4
Molecular Weight1232.15 g/mol
Exact Mass1230.30
IUPAC Name5-[4-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy-cyclopropylmethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[cyclopropyl-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(4-methylsulfonylphenyl)boronic acid
SMILESCC(C)c1noc(N2CCC(C(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)nc4s3)C3CC3)CC2)n1.CC(C)c1noc(N2CCC(C(Oc3nc4ccc(Br)nc4s3)C3CC3)CC2)n1.CS(=O)(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C27H31N5O4S2.C20H24BrN5O2S.C7H9BO4S/c1-16(2)24-30-26(36-31-24)32-14-12-19(13-15-32)23(18-4-5-18)35-27-29-22-11-10-21(28-25(22)37-27)17-6-8-20(9-7-17)38(3,33)34;1-11(2)17-24-19(28-25-17)26-9-7-13(8-10-26)16(12-3-4-12)27-20-22-14-5-6-15(21)23-18(14)29-20;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h6-11,16,18-19,23H,4-5,12-15H2,1-3H3;5-6,11-13,16H,3-4,7-10H2,1-2H3;2-5,9-10H,1H3
InChIKeyJEEDKWXGOJRBCA-UHFFFAOYSA-N
XLogP9.15
TPSA263.08 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.15
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-[4-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy-cyclopropylmethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[cyclopropyl-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(4-methylsulfonylphenyl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy-cyclopropylmethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[cyclopropyl-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(4-methylsulfonylphenyl)boronic acid?
The IUPAC name of 5-[4-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy-cyclopropylmethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[cyclopropyl-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(4-methylsulfonylphenyl)boronic acid (CID 158890534) is 5-[4-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy-cyclopropylmethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[cyclopropyl-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(4-methylsulfonylphenyl)boronic acid.
What is the SMILES notation for 5-[4-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy-cyclopropylmethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[cyclopropyl-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(4-methylsulfonylphenyl)boronic acid?
The canonical SMILES for 5-[4-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy-cyclopropylmethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[cyclopropyl-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(4-methylsulfonylphenyl)boronic acid is CC(C)c1noc(N2CCC(C(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)nc4s3)C3CC3)CC2)n1.CC(C)c1noc(N2CCC(C(Oc3nc4ccc(Br)nc4s3)C3CC3)CC2)n1.CS(=O)(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of 5-[4-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy-cyclopropylmethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[cyclopropyl-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(4-methylsulfonylphenyl)boronic acid?
The InChIKey is JEEDKWXGOJRBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S2.C20H24BrN5O2S.C7H9BO4S/c1-16(2)24-30-26(36-31-24)32-14-12-19(13-15-32)23(18-4-5-18)35-27-29-22-11-10-21(28-25(22)37-27)17-6-8-20(9-7-17)38(3,33)34;1-11(2)17-24-19(28-25-17)26-9-7-13(8-10-26)16(12-3-4-12)27-20-22-14-5-6-15(21)23-18(14)29-20;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h6-11,16,18-19,23H,4-5,12-15H2,1-3H3;5-6,11-13,16H,3-4,7-10H2,1-2H3;2-5,9-10H,1H3.
What are the key properties of 5-[4-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy-cyclopropylmethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[cyclopropyl-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(4-methylsulfonylphenyl)boronic acid?
5-[4-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy-cyclopropylmethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[cyclopropyl-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(4-methylsulfonylphenyl)boronic acid has a molecular weight of 1232.15 g/mol, XLogP of 9.15, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy-cyclopropylmethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[cyclopropyl-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(4-methylsulfonylphenyl)boronic acid is sourced from PubChem (CID 158890534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).