2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone

C17H21N3OS — CID 94761011

IUPAC2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone
SMILESNc1cccc(-c2csc(CC(=O)N3CCCCCC3)n2)c1
InChIInChI=1S/C17H21N3OS/c18-14-7-5-6-13(10-14)15-12-22-16(19-15)11-17(21)20-8-3-1-2-4-9-20/h5-7,10,12H,1-4,8-9,11,18H2
InChIKeyMRWPZGGQQGVNAK-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.34
Rot. Bonds3

About 2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone

2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone (PubChem CID 94761011) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone
PubChem CID94761011
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone
SMILESNc1cccc(-c2csc(CC(=O)N3CCCCCC3)n2)c1
InChIInChI=1S/C17H21N3OS/c18-14-7-5-6-13(10-14)15-12-22-16(19-15)11-17(21)20-8-3-1-2-4-9-20/h5-7,10,12H,1-4,8-9,11,18H2
InChIKeyMRWPZGGQQGVNAK-UHFFFAOYSA-N
XLogP3.34
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline
CID 62474009
4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 82154926
4-(3-aminophenyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-one
CID 94968746
1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 30485899
5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid
CID 82154935
2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 82154910
3-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]aniline
CID 61308455
3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 94760682
1-amino-3-[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]propan-2-one
CID 164964094
1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
CID 55374619
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone
CID 82119937
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 9173965

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone (CID 94761011) is 2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone is Nc1cccc(-c2csc(CC(=O)N3CCCCCC3)n2)c1.
What is the InChIKey of 2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone?
The InChIKey is MRWPZGGQQGVNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c18-14-7-5-6-13(10-14)15-12-22-16(19-15)11-17(21)20-8-3-1-2-4-9-20/h5-7,10,12H,1-4,8-9,11,18H2.
What are the key properties of 2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone?
2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone has a molecular weight of 315.44 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 94761011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).