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

C30H34N2O2S — CID 4661050

IUPACN-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide
SMILESCc1cc(C)c2nc(N(Cc3ccccc3)C(=O)CCCOc3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C30H34N2O2S/c1-21-18-22(2)28-26(19-21)35-29(31-28)32(20-23-10-7-6-8-11-23)27(33)12-9-17-34-25-15-13-24(14-16-25)30(3,4)5/h6-8,10-11,13-16,18-19H,9,12,17,20H2,1-5H3
InChIKeyPUVSLGBJDFSZNX-UHFFFAOYSA-N
MW486.68 g/mol
LogP7.60
Rot. Bonds8

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

N-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 4661050) has the molecular formula C30H34N2O2S and a molecular weight of 486.68 g/mol. Its IUPAC name is N-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide
PubChem CID4661050
Molecular FormulaC30H34N2O2S
Molecular Weight486.68 g/mol
Exact Mass486.23
IUPAC NameN-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide
SMILESCc1cc(C)c2nc(N(Cc3ccccc3)C(=O)CCCOc3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C30H34N2O2S/c1-21-18-22(2)28-26(19-21)35-29(31-28)32(20-23-10-7-6-8-11-23)27(33)12-9-17-34-25-15-13-24(14-16-25)30(3,4)5/h6-8,10-11,13-16,18-19H,9,12,17,20H2,1-5H3
InChIKeyPUVSLGBJDFSZNX-UHFFFAOYSA-N
XLogP7.60
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 2576297
N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pent-4-enamide
CID 52866190
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7512749
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
CID 44894383
N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 8670797
N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide
CID 16549670
N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 2449845
4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 41319134
4-tert-butyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995908
4-benzylsulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 16824365
N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7917960
methyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41110690

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of N-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide (CID 4661050) is N-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for N-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for N-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide is Cc1cc(C)c2nc(N(Cc3ccccc3)C(=O)CCCOc3ccc(C(C)(C)C)cc3)sc2c1.
What is the InChIKey of N-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is PUVSLGBJDFSZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2S/c1-21-18-22(2)28-26(19-21)35-29(31-28)32(20-23-10-7-6-8-11-23)27(33)12-9-17-34-25-15-13-24(14-16-25)30(3,4)5/h6-8,10-11,13-16,18-19H,9,12,17,20H2,1-5H3.
What are the key properties of N-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide?
N-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 486.68 g/mol, XLogP of 7.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 4661050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).