2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid

C15H17N3O2S — CID 104527843

IUPAC2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid
SMILESNC(C(=O)O)c1csc(N2CCCc3ccccc3C2)n1
InChIInChI=1S/C15H17N3O2S/c16-13(14(19)20)12-9-21-15(17-12)18-7-3-6-10-4-1-2-5-11(10)8-18/h1-2,4-5,9,13H,3,6-8,16H2,(H,19,20)
InChIKeyCZMJHNMJNJUBJO-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.18
Rot. Bonds3

About 2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid

2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 104527843) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid
PubChem CID104527843
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid
SMILESNC(C(=O)O)c1csc(N2CCCc3ccccc3C2)n1
InChIInChI=1S/C15H17N3O2S/c16-13(14(19)20)12-9-21-15(17-12)18-7-3-6-10-4-1-2-5-11(10)8-18/h1-2,4-5,9,13H,3,6-8,16H2,(H,19,20)
InChIKeyCZMJHNMJNJUBJO-UHFFFAOYSA-N
XLogP2.18
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid 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 2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid (CID 104527843) is 2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid is NC(C(=O)O)c1csc(N2CCCc3ccccc3C2)n1.
What is the InChIKey of 2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is CZMJHNMJNJUBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c16-13(14(19)20)12-9-21-15(17-12)18-7-3-6-10-4-1-2-5-11(10)8-18/h1-2,4-5,9,13H,3,6-8,16H2,(H,19,20).
What are the key properties of 2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid?
2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 303.39 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 104527843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).