4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide

C21H23ClN2O2S — CID 7942434

IUPAC4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C21H23ClN2O2S/c1-21(2,3)14-6-9-16(10-7-14)26-12-4-5-19(25)24-20-23-17-11-8-15(22)13-18(17)27-20/h6-11,13H,4-5,12H2,1-3H3,(H,23,24,25)
InChIKeyGPRVUNDHCPURNE-UHFFFAOYSA-N
MW402.95 g/mol
LogP6.04
Rot. Bonds6

About 4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide

4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide (PubChem CID 7942434) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide
PubChem CID7942434
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C21H23ClN2O2S/c1-21(2,3)14-6-9-16(10-7-14)26-12-4-5-19(25)24-20-23-17-11-8-15(22)13-18(17)27-20/h6-11,13H,4-5,12H2,1-3H3,(H,23,24,25)
InChIKeyGPRVUNDHCPURNE-UHFFFAOYSA-N
XLogP6.04
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 56.04
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

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-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide
CID 108761854
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate
CID 108761948
3-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 108747725
4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide
CID 108760850
6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
CID 43529458
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide
CID 4732911
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
CID 18854021
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
CID 2072077
4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 7919920
4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 17244938

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide (CID 7942434) is 4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide is CC(C)(C)c1ccc(OCCCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is GPRVUNDHCPURNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-21(2,3)14-6-9-16(10-7-14)26-12-4-5-19(25)24-20-23-17-11-8-15(22)13-18(17)27-20/h6-11,13H,4-5,12H2,1-3H3,(H,23,24,25).
What are the key properties of 4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide?
4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 402.95 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 7942434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).