4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide

C16H25N3OS — CID 107453044

IUPAC4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N)c(N2CCSC(C)(C)CC2)c1
InChIInChI=1S/C16H25N3OS/c1-16(2)7-8-19(9-10-21-16)14-11-12(5-6-13(14)17)15(20)18(3)4/h5-6,11H,7-10,17H2,1-4H3
InChIKeyOMYIBTHFKJMDKJ-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.69
Rot. Bonds2

About 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide

4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide (PubChem CID 107453044) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide
PubChem CID107453044
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N)c(N2CCSC(C)(C)CC2)c1
InChIInChI=1S/C16H25N3OS/c1-16(2)7-8-19(9-10-21-16)14-11-12(5-6-13(14)17)15(20)18(3)4/h5-6,11H,7-10,17H2,1-4H3
InChIKeyOMYIBTHFKJMDKJ-UHFFFAOYSA-N
XLogP2.69
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide 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

4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide
CID 107452858
ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458181
4-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)-N,N-dimethylbenzamide
CID 103355273
5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide
CID 107458168
4-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 63358501
3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide
CID 82993380
4-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide
CID 107452988
3-amino-N,N-dimethyl-4-(4-methylpiperazin-1-yl)benzamide
CID 82990188
4-amino-N,N-dimethyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzamide
CID 102888377
(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107452508
4-amino-3-(2,3-dihydroindol-1-yl)-N,N-dimethylbenzamide
CID 63360632
ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458174

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide?
The IUPAC name of 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide (CID 107453044) is 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide.
What is the SMILES notation for 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide?
The canonical SMILES for 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N)c(N2CCSC(C)(C)CC2)c1.
What is the InChIKey of 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide?
The InChIKey is OMYIBTHFKJMDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-16(2)7-8-19(9-10-21-16)14-11-12(5-6-13(14)17)15(20)18(3)4/h5-6,11H,7-10,17H2,1-4H3.
What are the key properties of 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide?
4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide has a molecular weight of 307.46 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide is sourced from PubChem (CID 107453044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).