3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide

C16H21N3OS — CID 115686050

IUPAC3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide
SMILESCc1c(NCc2csc(C(C)(C)C)n2)cccc1C(N)=O
InChIInChI=1S/C16H21N3OS/c1-10-12(14(17)20)6-5-7-13(10)18-8-11-9-21-15(19-11)16(2,3)4/h5-7,9,18H,8H2,1-4H3,(H2,17,20)
InChIKeyXYQPQBTZRKNVNV-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.46
Rot. Bonds4

About 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide

3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide (PubChem CID 115686050) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide.

Molecular Properties

Compound Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide
PubChem CID115686050
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide
SMILESCc1c(NCc2csc(C(C)(C)C)n2)cccc1C(N)=O
InChIInChI=1S/C16H21N3OS/c1-10-12(14(17)20)6-5-7-13(10)18-8-11-9-21-15(19-11)16(2,3)4/h5-7,9,18H,8H2,1-4H3,(H2,17,20)
InChIKeyXYQPQBTZRKNVNV-UHFFFAOYSA-N
XLogP3.46
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide?
The IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide (CID 115686050) is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide.
What is the SMILES notation for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide?
The canonical SMILES for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide is Cc1c(NCc2csc(C(C)(C)C)n2)cccc1C(N)=O.
What is the InChIKey of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide?
The InChIKey is XYQPQBTZRKNVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-10-12(14(17)20)6-5-7-13(10)18-8-11-9-21-15(19-11)16(2,3)4/h5-7,9,18H,8H2,1-4H3,(H2,17,20).
What are the key properties of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide?
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide has a molecular weight of 303.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide is sourced from PubChem (CID 115686050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).