N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide

C18H25BrN2OS — CID 3680692

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
SMILESCCCCCCCCCCC(=O)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C18H25BrN2OS/c1-2-3-4-5-6-7-8-9-10-17(22)21-18-20-15-12-11-14(19)13-16(15)23-18/h11-13H,2-10H2,1H3,(H,20,21,22)
InChIKeyYDAFBJNNQKYCMX-UHFFFAOYSA-N
MW397.38 g/mol
LogP6.53
Rot. Bonds10

About N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide

N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide (PubChem CID 3680692) has the molecular formula C18H25BrN2OS and a molecular weight of 397.38 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
PubChem CID3680692
Molecular FormulaC18H25BrN2OS
Molecular Weight397.38 g/mol
Exact Mass396.09
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
SMILESCCCCCCCCCCC(=O)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C18H25BrN2OS/c1-2-3-4-5-6-7-8-9-10-17(22)21-18-20-15-12-11-14(19)13-16(15)23-18/h11-13H,2-10H2,1H3,(H,20,21,22)
InChIKeyYDAFBJNNQKYCMX-UHFFFAOYSA-N
XLogP6.53
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.38
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide
CID 5081796
4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 16823694
6-bromo-N-octyl-1,3-benzothiazol-2-amine
CID 115569155
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086909
N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide
CID 170553043
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide
CID 20968977
N-(6-bromo-1,3-benzothiazol-2-yl)-3-cyclohexylpropanamide
CID 5176965
N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3315961
4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 7919920

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide (CID 3680692) is N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide is CCCCCCCCCCC(=O)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide?
The InChIKey is YDAFBJNNQKYCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2OS/c1-2-3-4-5-6-7-8-9-10-17(22)21-18-20-15-12-11-14(19)13-16(15)23-18/h11-13H,2-10H2,1H3,(H,20,21,22).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide?
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide has a molecular weight of 397.38 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide is sourced from PubChem (CID 3680692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).