N-[4-(3-chloropyrazin-2-yl)oxyphenyl]-7-fluoro-1,3-benzothiazol-2-amine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C29H28BClFN5O4S — CID 160865316

IUPACN-[4-(3-chloropyrazin-2-yl)oxyphenyl]-7-fluoro-1,3-benzothiazol-2-amine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCOc1ncccc1B1OC(C)(C)C(C)(C)O1.Fc1cccc2nc(Nc3ccc(Oc4nccnc4Cl)cc3)sc12
InChIInChI=1S/C17H10ClFN4OS.C12H18BNO3/c18-15-16(21-9-8-20-15)24-11-6-4-10(5-7-11)22-17-23-13-3-1-2-12(19)14(13)25-17;1-11(2)12(3,4)17-13(16-11)9-7-6-8-14-10(9)15-5/h1-9H,(H,22,23);6-8H,1-5H3
InChIKeySLAOAIQBVHCFIJ-UHFFFAOYSA-N
MW607.90 g/mol
LogP6.80
Rot. Bonds6

About N-[4-(3-chloropyrazin-2-yl)oxyphenyl]-7-fluoro-1,3-benzothiazol-2-amine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

N-[4-(3-chloropyrazin-2-yl)oxyphenyl]-7-fluoro-1,3-benzothiazol-2-amine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 160865316) has the molecular formula C29H28BClFN5O4S and a molecular weight of 607.90 g/mol. Its IUPAC name is N-[4-(3-chloropyrazin-2-yl)oxyphenyl]-7-fluoro-1,3-benzothiazol-2-amine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound NameN-[4-(3-chloropyrazin-2-yl)oxyphenyl]-7-fluoro-1,3-benzothiazol-2-amine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID160865316
Molecular FormulaC29H28BClFN5O4S
Molecular Weight607.90 g/mol
Exact Mass607.16
IUPAC NameN-[4-(3-chloropyrazin-2-yl)oxyphenyl]-7-fluoro-1,3-benzothiazol-2-amine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCOc1ncccc1B1OC(C)(C)C(C)(C)O1.Fc1cccc2nc(Nc3ccc(Oc4nccnc4Cl)cc3)sc12
InChIInChI=1S/C17H10ClFN4OS.C12H18BNO3/c18-15-16(21-9-8-20-15)24-11-6-4-10(5-7-11)22-17-23-13-3-1-2-12(19)14(13)25-17;1-11(2)12(3,4)17-13(16-11)9-7-6-8-14-10(9)15-5/h1-9H,(H,22,23);6-8H,1-5H3
InChIKeySLAOAIQBVHCFIJ-UHFFFAOYSA-N
XLogP6.80
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.90
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[4-(3-chloropyrazin-2-yl)oxyphenyl]-7-fluoro-1,3-benzothiazol-2-amine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Related Compounds

N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine
CID 46207695
2-[4-(fluoromethyl)phenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 174098357
pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane
CID 169108247
1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-4-methylpiperidin-4-ol
CID 46208936
N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
CID 59326991
N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid
CID 143998257
N-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
CID 141270484
N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
CID 89070042
1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 171096178
N-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
CID 89070047
7-chloro-N-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-amine
CID 43306672
ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate
CID 140963794

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloropyrazin-2-yl)oxyphenyl]-7-fluoro-1,3-benzothiazol-2-amine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of N-[4-(3-chloropyrazin-2-yl)oxyphenyl]-7-fluoro-1,3-benzothiazol-2-amine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 160865316) is N-[4-(3-chloropyrazin-2-yl)oxyphenyl]-7-fluoro-1,3-benzothiazol-2-amine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for N-[4-(3-chloropyrazin-2-yl)oxyphenyl]-7-fluoro-1,3-benzothiazol-2-amine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for N-[4-(3-chloropyrazin-2-yl)oxyphenyl]-7-fluoro-1,3-benzothiazol-2-amine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is COc1ncccc1B1OC(C)(C)C(C)(C)O1.Fc1cccc2nc(Nc3ccc(Oc4nccnc4Cl)cc3)sc12.
What is the InChIKey of N-[4-(3-chloropyrazin-2-yl)oxyphenyl]-7-fluoro-1,3-benzothiazol-2-amine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is SLAOAIQBVHCFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN4OS.C12H18BNO3/c18-15-16(21-9-8-20-15)24-11-6-4-10(5-7-11)22-17-23-13-3-1-2-12(19)14(13)25-17;1-11(2)12(3,4)17-13(16-11)9-7-6-8-14-10(9)15-5/h1-9H,(H,22,23);6-8H,1-5H3.
What are the key properties of N-[4-(3-chloropyrazin-2-yl)oxyphenyl]-7-fluoro-1,3-benzothiazol-2-amine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
N-[4-(3-chloropyrazin-2-yl)oxyphenyl]-7-fluoro-1,3-benzothiazol-2-amine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 607.90 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloropyrazin-2-yl)oxyphenyl]-7-fluoro-1,3-benzothiazol-2-amine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 160865316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).