3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide

C13H18N2O2S — CID 81091777

IUPAC3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide
SMILESCOc1cc(N)cc(C(=O)NCC2CCCS2)c1
InChIInChI=1S/C13H18N2O2S/c1-17-11-6-9(5-10(14)7-11)13(16)15-8-12-3-2-4-18-12/h5-7,12H,2-4,8,14H2,1H3,(H,15,16)
InChIKeyNURRECCEOJGFFV-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.90
Rot. Bonds4

About 3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide

3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide (PubChem CID 81091777) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide
PubChem CID81091777
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide
SMILESCOc1cc(N)cc(C(=O)NCC2CCCS2)c1
InChIInChI=1S/C13H18N2O2S/c1-17-11-6-9(5-10(14)7-11)13(16)15-8-12-3-2-4-18-12/h5-7,12H,2-4,8,14H2,1H3,(H,15,16)
InChIKeyNURRECCEOJGFFV-UHFFFAOYSA-N
XLogP1.90
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide 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-amino-5-methoxy-N-[(2-methylcyclopentyl)methyl]benzamide
CID 107416341
3-amino-N-(thian-2-ylmethyl)benzamide
CID 80594846
3-amino-5-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 81089783
3-amino-N-(2-cyclopropylethyl)-5-methoxybenzamide
CID 81092217
3-amino-5-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 78985256
methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate
CID 166216897
3-amino-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-methoxybenzamide
CID 81092770
3-amino-N-(2-amino-2-oxoethyl)-5-methoxybenzamide
CID 81089939
methyl 2-[(3-amino-5-methoxybenzoyl)amino]acetate
CID 81090884
4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide
CID 80584689
3-amino-N-(cyclopentylmethyl)-5-ethoxybenzamide
CID 81090073
3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide
CID 80600014

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide?
The IUPAC name of 3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide (CID 81091777) is 3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide is COc1cc(N)cc(C(=O)NCC2CCCS2)c1.
What is the InChIKey of 3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide?
The InChIKey is NURRECCEOJGFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-17-11-6-9(5-10(14)7-11)13(16)15-8-12-3-2-4-18-12/h5-7,12H,2-4,8,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide?
3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide has a molecular weight of 266.37 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide is sourced from PubChem (CID 81091777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).