2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide

C12H21N3O2S — CID 43297009

IUPAC2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide
SMILESCN(C(=O)C(=O)N1CCCNCC1)C1CCSC1
InChIInChI=1S/C12H21N3O2S/c1-14(10-3-8-18-9-10)11(16)12(17)15-6-2-4-13-5-7-15/h10,13H,2-9H2,1H3
InChIKeyUXHZWKVNOWHFRB-UHFFFAOYSA-N
MW271.39 g/mol
LogP-0.23
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide

2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide (PubChem CID 43297009) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide
PubChem CID43297009
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide
SMILESCN(C(=O)C(=O)N1CCCNCC1)C1CCSC1
InChIInChI=1S/C12H21N3O2S/c1-14(10-3-8-18-9-10)11(16)12(17)15-6-2-4-13-5-7-15/h10,13H,2-9H2,1H3
InChIKeyUXHZWKVNOWHFRB-UHFFFAOYSA-N
XLogP-0.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-diazepan-1-yl)-N-methyl-N-(3-methylcyclohexyl)-2-oxoacetamide
CID 61447821
1-(1,4-diazepan-1-yl)-2-[4-(dimethylamino)piperidin-1-yl]ethane-1,2-dione
CID 43586358
N-(cyclopentylmethyl)-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide
CID 55249454
N-methyl-N-(thiolan-3-yl)-1,4-diazepane-1-sulfonamide
CID 43296839
N,3-dimethyl-N-(thiolan-3-yl)piperidine-1-carboxamide
CID 116654225
1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione
CID 66381725
N-[2-(1,4-diazepan-1-yl)ethyl]-N-methylthiolan-3-amine
CID 62832766
2-(azepan-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-oxoacetamide
CID 108507207
methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate
CID 112616550
1-(1,4-diazepan-1-yl)-2-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 54981545
2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
CID 60890278
N-methyl-N-[(3R)-thiolan-3-yl]azetidine-3-carboxamide
CID 129371666

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide (CID 43297009) is 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide is CN(C(=O)C(=O)N1CCCNCC1)C1CCSC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide?
The InChIKey is UXHZWKVNOWHFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-14(10-3-8-18-9-10)11(16)12(17)15-6-2-4-13-5-7-15/h10,13H,2-9H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide?
2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide has a molecular weight of 271.39 g/mol, XLogP of -0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide is sourced from PubChem (CID 43297009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).