4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide

C18H17BrN2O2S — CID 7919920

IUPAC4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
SMILESCc1ccc2nc(NC(=O)CCCOc3ccc(Br)cc3)sc2c1
InChIInChI=1S/C18H17BrN2O2S/c1-12-4-9-15-16(11-12)24-18(20-15)21-17(22)3-2-10-23-14-7-5-13(19)6-8-14/h4-9,11H,2-3,10H2,1H3,(H,20,21,22)
InChIKeyDWIKVMQAAQTVQY-UHFFFAOYSA-N
MW405.32 g/mol
LogP5.16
Rot. Bonds6

About 4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide

4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 7919920) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
PubChem CID7919920
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
SMILESCc1ccc2nc(NC(=O)CCCOc3ccc(Br)cc3)sc2c1
InChIInChI=1S/C18H17BrN2O2S/c1-12-4-9-15-16(11-12)24-18(20-15)21-17(22)3-2-10-23-14-7-5-13(19)6-8-14/h4-9,11H,2-3,10H2,1H3,(H,20,21,22)
InChIKeyDWIKVMQAAQTVQY-UHFFFAOYSA-N
XLogP5.16
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 2547257
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide
CID 108761854
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenoxy)propanamide
CID 108802853
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenoxy)butanamide
CID 108761865
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
CID 19218771
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987
4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide
CID 7942434
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 17244938
4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
CID 19202309
ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108761950

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide (CID 7919920) is 4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide is Cc1ccc2nc(NC(=O)CCCOc3ccc(Br)cc3)sc2c1.
What is the InChIKey of 4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is DWIKVMQAAQTVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-12-4-9-15-16(11-12)24-18(20-15)21-17(22)3-2-10-23-14-7-5-13(19)6-8-14/h4-9,11H,2-3,10H2,1H3,(H,20,21,22).
What are the key properties of 4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide?
4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 405.32 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 7919920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).