N-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide

C13H18FN3OS — CID 61418614

IUPACN-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide
SMILESNc1cc(NC(=O)CN2CCCSCC2)ccc1F
InChIInChI=1S/C13H18FN3OS/c14-11-3-2-10(8-12(11)15)16-13(18)9-17-4-1-6-19-7-5-17/h2-3,8H,1,4-7,9,15H2,(H,16,18)
InChIKeyUAAPFNFEPVPBTA-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.79
Rot. Bonds3

About N-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide

N-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide (PubChem CID 61418614) has the molecular formula C13H18FN3OS and a molecular weight of 283.37 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide
PubChem CID61418614
Molecular FormulaC13H18FN3OS
Molecular Weight283.37 g/mol
Exact Mass283.12
IUPAC NameN-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide
SMILESNc1cc(NC(=O)CN2CCCSCC2)ccc1F
InChIInChI=1S/C13H18FN3OS/c14-11-3-2-10(8-12(11)15)16-13(18)9-17-4-1-6-19-7-5-17/h2-3,8H,1,4-7,9,15H2,(H,16,18)
InChIKeyUAAPFNFEPVPBTA-UHFFFAOYSA-N
XLogP1.79
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide 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

N-(3-amino-4-chlorophenyl)-2-thiomorpholin-4-ylacetamide
CID 28786787
N-(3-amino-4-fluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 81097272
N-(3-amino-4-fluorophenyl)-2-[3-(2-hydroxyethyl)piperidin-1-yl]acetamide
CID 107227198
N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide
CID 61419450
N-(3-amino-4-fluorophenyl)-2-(thian-4-yl)acetamide
CID 83146084
N-(3-amino-4-fluorophenyl)-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 16779490
N-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)acetamide
CID 16779269
bis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate
CID 88824310
N-(3-amino-4-fluorophenyl)-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
CID 62492016
N-(3-amino-4-fluorophenyl)-2-(4-oxo-1-pyridinyl)acetamide
CID 62880823
N-(3-amino-4-fluorophenyl)-3-(3-methylpiperidin-1-yl)propanamide
CID 16779380
N-(3-amino-4-fluorophenyl)-2-cyclobutylacetamide
CID 103805248

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide (CID 61418614) is N-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide is Nc1cc(NC(=O)CN2CCCSCC2)ccc1F.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide?
The InChIKey is UAAPFNFEPVPBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3OS/c14-11-3-2-10(8-12(11)15)16-13(18)9-17-4-1-6-19-7-5-17/h2-3,8H,1,4-7,9,15H2,(H,16,18).
What are the key properties of N-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide?
N-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide has a molecular weight of 283.37 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide is sourced from PubChem (CID 61418614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).