N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide

C18H17BrN2OS — CID 68701204

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide
SMILESO=C(CCCCBr)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H17BrN2OS/c19-12-4-3-7-17(22)20-14-10-8-13(9-11-14)18-21-15-5-1-2-6-16(15)23-18/h1-2,5-6,8-11H,3-4,7,12H2,(H,20,22)
InChIKeyNJLRQZDCXIMXHB-UHFFFAOYSA-N
MW389.32 g/mol
LogP5.47
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide (PubChem CID 68701204) has the molecular formula C18H17BrN2OS and a molecular weight of 389.32 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide
PubChem CID68701204
Molecular FormulaC18H17BrN2OS
Molecular Weight389.32 g/mol
Exact Mass388.02
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide
SMILESO=C(CCCCBr)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H17BrN2OS/c19-12-4-3-7-17(22)20-14-10-8-13(9-11-14)18-21-15-5-1-2-6-16(15)23-18/h1-2,5-6,8-11H,3-4,7,12H2,(H,20,22)
InChIKeyNJLRQZDCXIMXHB-UHFFFAOYSA-N
XLogP5.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.32
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 2216354
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168524270
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide
CID 174362978
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 17359922
2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid
CID 5303623
3-(benzenesulfonamido)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 112764595
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(benzylamino)acetamide
CID 155808483
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 885171
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
CID 1344774
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide
CID 9349652

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide (CID 68701204) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide is O=C(CCCCBr)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide?
The InChIKey is NJLRQZDCXIMXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2OS/c19-12-4-3-7-17(22)20-14-10-8-13(9-11-14)18-21-15-5-1-2-6-16(15)23-18/h1-2,5-6,8-11H,3-4,7,12H2,(H,20,22).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide has a molecular weight of 389.32 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide is sourced from PubChem (CID 68701204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).