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

C16H21BrN2OS — CID 17244883

IUPAC2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
SMILESCCCCc1ccc2nc(NC(=O)C(Br)C(C)C)sc2c1
InChIInChI=1S/C16H21BrN2OS/c1-4-5-6-11-7-8-12-13(9-11)21-16(18-12)19-15(20)14(17)10(2)3/h7-10,14H,4-6H2,1-3H3,(H,18,19,20)
InChIKeyJOEFICYGSLNXGE-UHFFFAOYSA-N
MW369.33 g/mol
LogP5.00
Rot. Bonds6

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

2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide (PubChem CID 17244883) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
PubChem CID17244883
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC Name2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
SMILESCCCCc1ccc2nc(NC(=O)C(Br)C(C)C)sc2c1
InChIInChI=1S/C16H21BrN2OS/c1-4-5-6-11-7-8-12-13(9-11)21-16(18-12)19-15(20)14(17)10(2)3/h7-10,14H,4-6H2,1-3H3,(H,18,19,20)
InChIKeyJOEFICYGSLNXGE-UHFFFAOYSA-N
XLogP5.00
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 28663164
methyl N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 60529886
N-(6-butyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 5162221
2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide
CID 19210040
2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247596
2-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55334351
N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methylbenzamide
CID 55370141
N-(6-butyl-1,3-benzothiazol-2-yl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19210029
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
CID 4000275
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide
CID 5175386
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide
CID 5188777

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide (CID 17244883) is 2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide is CCCCc1ccc2nc(NC(=O)C(Br)C(C)C)sc2c1.
What is the InChIKey of 2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The InChIKey is JOEFICYGSLNXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c1-4-5-6-11-7-8-12-13(9-11)21-16(18-12)19-15(20)14(17)10(2)3/h7-10,14H,4-6H2,1-3H3,(H,18,19,20).
What are the key properties of 2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide?
2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide has a molecular weight of 369.33 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 17244883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).