2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide

C19H21N3OS — CID 119773991

IUPAC2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide
SMILESCC(C)(C)c1nc2ccc(NC(=O)Cc3ccc(N)cc3)cc2s1
InChIInChI=1S/C19H21N3OS/c1-19(2,3)18-22-15-9-8-14(11-16(15)24-18)21-17(23)10-12-4-6-13(20)7-5-12/h4-9,11H,10,20H2,1-3H3,(H,21,23)
InChIKeyVHVBLTPAEYYLAQ-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.36
Rot. Bonds3

About 2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide

2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 119773991) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide
PubChem CID119773991
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide
SMILESCC(C)(C)c1nc2ccc(NC(=O)Cc3ccc(N)cc3)cc2s1
InChIInChI=1S/C19H21N3OS/c1-19(2,3)18-22-15-9-8-14(11-16(15)24-18)21-17(23)10-12-4-6-13(20)7-5-12/h4-9,11H,10,20H2,1-3H3,(H,21,23)
InChIKeyVHVBLTPAEYYLAQ-UHFFFAOYSA-N
XLogP4.36
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide;hydrochloride
CID 119317982
(2S)-2-amino-N-(2-tert-butyl-1,3-benzothiazol-6-yl)propanamide
CID 119317979
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 954022
N-(2-tert-butyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 119317985
3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 57257022
2-(2-tert-butyl-1,3-thiazol-4-yl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 99802369
3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117413315
N-(2-tert-butyl-1,3-benzothiazol-6-yl)-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119774008
2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane
CID 142320574
N-(2-methyl-1,3-benzothiazol-6-yl)-2-thiophen-3-ylacetamide
CID 2550244
[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid
CID 138505851

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide (CID 119773991) is 2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide is CC(C)(C)c1nc2ccc(NC(=O)Cc3ccc(N)cc3)cc2s1.
What is the InChIKey of 2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is VHVBLTPAEYYLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-19(2,3)18-22-15-9-8-14(11-16(15)24-18)21-17(23)10-12-4-6-13(20)7-5-12/h4-9,11H,10,20H2,1-3H3,(H,21,23).
What are the key properties of 2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide?
2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 339.46 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 119773991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).