N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide

C21H21BrN2O2S — CID 19218771

IUPACN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)Nc2nc(-c3ccc(Br)cc3)c(C)s2)cc1
InChIInChI=1S/C21H21BrN2O2S/c1-14-5-11-18(12-6-14)26-13-3-4-19(25)23-21-24-20(15(2)27-21)16-7-9-17(22)10-8-16/h5-12H,3-4,13H2,1-2H3,(H,23,24,25)
InChIKeyVZUVTIZWKIGZBR-UHFFFAOYSA-N
MW445.38 g/mol
LogP5.99
Rot. Bonds7

About N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide

N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide (PubChem CID 19218771) has the molecular formula C21H21BrN2O2S and a molecular weight of 445.38 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
PubChem CID19218771
Molecular FormulaC21H21BrN2O2S
Molecular Weight445.38 g/mol
Exact Mass444.05
IUPAC NameN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)Nc2nc(-c3ccc(Br)cc3)c(C)s2)cc1
InChIInChI=1S/C21H21BrN2O2S/c1-14-5-11-18(12-6-14)26-13-3-4-19(25)23-21-24-20(15(2)27-21)16-7-9-17(22)10-8-16/h5-12H,3-4,13H2,1-2H3,(H,23,24,25)
InChIKeyVZUVTIZWKIGZBR-UHFFFAOYSA-N
XLogP5.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 55.99
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-(2-bromo-4-methylphenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
CID 19228725
4-amino-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
CID 119267039
3-(4-methoxyphenoxy)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 2388192
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
CID 108761148
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 3323337
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 19172938
4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 7919920
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide
CID 19229213
2-bromo-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 87665805
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 112809648
3-amino-N-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide
CID 39183325
4-amino-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119264694

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide?
The IUPAC name of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide (CID 19218771) is N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide?
The canonical SMILES for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide is Cc1ccc(OCCCC(=O)Nc2nc(-c3ccc(Br)cc3)c(C)s2)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide?
The InChIKey is VZUVTIZWKIGZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2S/c1-14-5-11-18(12-6-14)26-13-3-4-19(25)23-21-24-20(15(2)27-21)16-7-9-17(22)10-8-16/h5-12H,3-4,13H2,1-2H3,(H,23,24,25).
What are the key properties of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide?
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide has a molecular weight of 445.38 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide is sourced from PubChem (CID 19218771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).