1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane

C72H63BBr3Cl4N11O6S3 — CID 158149935

IUPAC1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane
SMILESBrB(Br)Br.C=CC(=O)Cl.C=CC(=O)N1CCN(c2snc3nc(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2snc3nc(-c4cc(OC)cc5ccccc45)c(Cl)cc23)CC1.COc1cc(-c2nc3nsc(N4CCCCC4)c3cc2Cl)c2ccccc2c1
InChIInChI=1S/C24H21ClN4O2S.C23H19ClN4O2S.C22H20ClN3OS.C3H3ClO.BBr3/c1-3-21(30)28-8-10-29(11-9-28)24-19-14-20(25)22(26-23(19)27-32-24)18-13-16(31-2)12-15-6-4-5-7-17(15)18;1-2-20(30)27-7-9-28(10-8-27)23-18-13-19(24)21(25-22(18)26-31-23)17-12-15(29)11-14-5-3-4-6-16(14)17;1-27-15-11-14-7-3-4-8-16(14)17(12-15)20-19(23)13-18-21(24-20)25-28-22(18)26-9-5-2-6-10-26;1-2-3(4)5;2-1(3)4/h3-7,12-14H,1,8-11H2,2H3;2-6,11-13,29H,1,7-10H2;3-4,7-8,11-13H,2,5-6,9-10H2,1H3;2H,1H2;
InChIKeyFUZDOKCHFLFRBI-UHFFFAOYSA-N
MW1666.90 g/mol
LogP18.97
Rot. Bonds11

About 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane

1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane (PubChem CID 158149935) has the molecular formula C72H63BBr3Cl4N11O6S3 and a molecular weight of 1666.90 g/mol. Its IUPAC name is 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane.

Molecular Properties

Compound Name1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane
PubChem CID158149935
Molecular FormulaC72H63BBr3Cl4N11O6S3
Molecular Weight1666.90 g/mol
Exact Mass1661.05
IUPAC Name1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane
SMILESBrB(Br)Br.C=CC(=O)Cl.C=CC(=O)N1CCN(c2snc3nc(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2snc3nc(-c4cc(OC)cc5ccccc45)c(Cl)cc23)CC1.COc1cc(-c2nc3nsc(N4CCCCC4)c3cc2Cl)c2ccccc2c1
InChIInChI=1S/C24H21ClN4O2S.C23H19ClN4O2S.C22H20ClN3OS.C3H3ClO.BBr3/c1-3-21(30)28-8-10-29(11-9-28)24-19-14-20(25)22(26-23(19)27-32-24)18-13-16(31-2)12-15-6-4-5-7-17(15)18;1-2-20(30)27-7-9-28(10-8-27)23-18-13-19(24)21(25-22(18)26-31-23)17-12-15(29)11-14-5-3-4-6-16(14)17;1-27-15-11-14-7-3-4-8-16(14)17(12-15)20-19(23)13-18-21(24-20)25-28-22(18)26-9-5-2-6-10-26;1-2-3(4)5;2-1(3)4/h3-7,12-14H,1,8-11H2,2H3;2-6,11-13,29H,1,7-10H2;3-4,7-8,11-13H,2,5-6,9-10H2,1H3;2H,1H2;
InChIKeyFUZDOKCHFLFRBI-UHFFFAOYSA-N
XLogP18.97
TPSA183.44 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001666.90
LogP ≤ 518.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane?
The IUPAC name of 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane (CID 158149935) is 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane.
What is the SMILES notation for 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane?
The canonical SMILES for 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane is BrB(Br)Br.C=CC(=O)Cl.C=CC(=O)N1CCN(c2snc3nc(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2snc3nc(-c4cc(OC)cc5ccccc45)c(Cl)cc23)CC1.COc1cc(-c2nc3nsc(N4CCCCC4)c3cc2Cl)c2ccccc2c1.
What is the InChIKey of 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane?
The InChIKey is FUZDOKCHFLFRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2S.C23H19ClN4O2S.C22H20ClN3OS.C3H3ClO.BBr3/c1-3-21(30)28-8-10-29(11-9-28)24-19-14-20(25)22(26-23(19)27-32-24)18-13-16(31-2)12-15-6-4-5-7-17(15)18;1-2-20(30)27-7-9-28(10-8-27)23-18-13-19(24)21(25-22(18)26-31-23)17-12-15(29)11-14-5-3-4-6-16(14)17;1-27-15-11-14-7-3-4-8-16(14)17(12-15)20-19(23)13-18-21(24-20)25-28-22(18)26-9-5-2-6-10-26;1-2-3(4)5;2-1(3)4/h3-7,12-14H,1,8-11H2,2H3;2-6,11-13,29H,1,7-10H2;3-4,7-8,11-13H,2,5-6,9-10H2,1H3;2H,1H2;.
What are the key properties of 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane?
1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane has a molecular weight of 1666.90 g/mol, XLogP of 18.97, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane is sourced from PubChem (CID 158149935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).