5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one

C13H23N3O2S — CID 90568020

IUPAC5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESCN(C)CC1CSCCCN1C(=O)C1CCC(=O)N1
InChIInChI=1S/C13H23N3O2S/c1-15(2)8-10-9-19-7-3-6-16(10)13(18)11-4-5-12(17)14-11/h10-11H,3-9H2,1-2H3,(H,14,17)
InChIKeyAAESBHJEACOQTH-UHFFFAOYSA-N
MW285.41 g/mol
LogP0.16
Rot. Bonds3

About 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one

5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (PubChem CID 90568020) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
PubChem CID90568020
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESCN(C)CC1CSCCCN1C(=O)C1CCC(=O)N1
InChIInChI=1S/C13H23N3O2S/c1-15(2)8-10-9-19-7-3-6-16(10)13(18)11-4-5-12(17)14-11/h10-11H,3-9H2,1-2H3,(H,14,17)
InChIKeyAAESBHJEACOQTH-UHFFFAOYSA-N
XLogP0.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one 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 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (CID 90568020) is 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is CN(C)CC1CSCCCN1C(=O)C1CCC(=O)N1.
What is the InChIKey of 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The InChIKey is AAESBHJEACOQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-15(2)8-10-9-19-7-3-6-16(10)13(18)11-4-5-12(17)14-11/h10-11H,3-9H2,1-2H3,(H,14,17).
What are the key properties of 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one has a molecular weight of 285.41 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 90568020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).