N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide

C18H25BN2O3S — CID 174096065

IUPACN-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide
SMILESCCCCC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1
InChIInChI=1S/C18H25BN2O3S/c1-6-7-8-15(22)21-16-20-13-10-9-12(11-14(13)25-16)19-23-17(2,3)18(4,5)24-19/h9-11H,6-8H2,1-5H3,(H,20,21,22)
InChIKeyWXPKLDMCZZDBKH-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.72
Rot. Bonds5

About N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide

N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide (PubChem CID 174096065) has the molecular formula C18H25BN2O3S and a molecular weight of 360.29 g/mol. Its IUPAC name is N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide.

Molecular Properties

Compound NameN-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide
PubChem CID174096065
Molecular FormulaC18H25BN2O3S
Molecular Weight360.29 g/mol
Exact Mass360.17
IUPAC NameN-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide
SMILESCCCCC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1
InChIInChI=1S/C18H25BN2O3S/c1-6-7-8-15(22)21-16-20-13-10-9-12(11-14(13)25-16)19-23-17(2,3)18(4,5)24-19/h9-11H,6-8H2,1-5H3,(H,20,21,22)
InChIKeyWXPKLDMCZZDBKH-UHFFFAOYSA-N
XLogP3.72
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 51354026
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pentanamide
CID 7202944
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide
CID 5081796
N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 16850497
3-[butyl(methyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 108806870
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide
CID 2955168
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
CID 140867450
N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 141458638

Frequently Asked Questions

What is the IUPAC name of N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide?
The IUPAC name of N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide (CID 174096065) is N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide.
What is the SMILES notation for N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide?
The canonical SMILES for N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide is CCCCC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.
What is the InChIKey of N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide?
The InChIKey is WXPKLDMCZZDBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O3S/c1-6-7-8-15(22)21-16-20-13-10-9-12(11-14(13)25-16)19-23-17(2,3)18(4,5)24-19/h9-11H,6-8H2,1-5H3,(H,20,21,22).
What are the key properties of N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide?
N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide has a molecular weight of 360.29 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide is sourced from PubChem (CID 174096065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).